REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2pj1_1_B DATA FIRST_RESID 5 DATA SEQUENCE TGHSYEKYNN WETIEAWTKQ VTSENPDLIS RTAIGTTFLG NNIYLLKVGK DATA SEQUENCE PGPNKPAIFM DcGFHAREWI SHAFcQWFVR EAVLTYGYES HMTEFLNKLD DATA SEQUENCE FYVLPVLNID GYIYTWTKNR MWRKTRSTNA GTTcIGTDPN RNFDAGWcTT DATA SEQUENCE GASTDPcDET YcGSAAESEK ETKALADFIR NNSSIKAYLT IHSYSQMILY DATA SEQUENCE PYSYDYKLPE NNAELNNLAK AAVKELATLY GTKYTYGPGA TTIYPAAGGS DATA SEQUENCE DDWAYDQGIK YSFTFELRDK GRYGFILPES QIQATCEETM LAIKYVTNYV DATA SEQUENCE LGHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.690 174.700 -0.017 0.000 1.109 5 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 5 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 6 G N 1.249 110.049 108.800 -0.000 0.000 2.491 6 G HA2 0.354 4.315 3.960 0.000 0.000 0.238 6 G HA3 0.354 4.315 3.960 0.000 0.000 0.238 6 G C -0.167 174.742 174.900 0.015 0.000 1.277 6 G CA -0.070 45.041 45.100 0.017 0.000 0.851 6 G HN 0.836 nan 8.290 nan 0.000 0.573 7 H N 0.502 119.534 119.070 -0.063 0.000 2.610 7 H HA 0.428 4.985 4.556 0.000 0.000 0.336 7 H C -0.552 174.694 175.328 -0.137 0.000 1.087 7 H CA 0.298 56.267 56.048 -0.133 0.000 1.405 7 H CB 1.331 31.008 29.762 -0.142 0.000 1.460 7 H HN 0.407 nan 8.280 nan 0.000 0.538 8 S N 3.680 118.940 115.700 -0.734 0.000 2.536 8 S HA 0.221 4.692 4.470 0.000 0.000 0.287 8 S C -0.167 174.009 174.600 -0.706 0.000 1.101 8 S CA -0.666 57.244 58.200 -0.484 0.000 0.950 8 S CB 0.776 63.864 63.200 -0.187 0.000 1.056 8 S HN 0.620 nan 8.310 nan 0.000 0.481 9 Y N 1.692 121.832 120.300 -0.266 0.000 2.544 9 Y HA 0.247 4.797 4.550 0.000 0.000 0.286 9 Y C 1.710 177.660 175.900 0.084 0.000 1.141 9 Y CA 0.437 58.485 58.100 -0.086 0.000 1.299 9 Y CB 0.339 38.778 38.460 -0.035 0.000 1.030 9 Y HN 0.668 nan 8.280 nan 0.000 0.543 10 E N 0.129 120.412 120.200 0.138 0.000 2.569 10 E HA 0.153 4.504 4.350 0.000 0.000 0.205 10 E C -0.304 176.238 176.600 -0.096 0.000 1.006 10 E CA 0.050 56.493 56.400 0.072 0.000 0.985 10 E CB 0.380 30.149 29.700 0.114 0.000 1.060 10 E HN 0.290 nan 8.360 nan 0.000 0.460 11 K N 0.386 120.694 120.400 -0.153 0.000 2.435 11 K HA 0.363 4.683 4.320 0.000 0.000 0.251 11 K C -1.166 175.331 176.600 -0.172 0.000 0.954 11 K CA -0.939 55.239 56.287 -0.183 0.000 0.820 11 K CB 1.609 34.065 32.500 -0.074 0.000 1.292 11 K HN -0.101 nan 8.250 nan 0.000 0.436 12 Y N 1.262 121.661 120.300 0.166 0.000 2.402 12 Y HA 0.121 4.671 4.550 0.000 0.000 0.333 12 Y C 0.494 176.559 175.900 0.276 0.000 1.076 12 Y CA -0.308 57.928 58.100 0.226 0.000 1.299 12 Y CB 0.305 38.966 38.460 0.335 0.000 1.197 12 Y HN 0.303 nan 8.280 nan 0.000 0.517 13 N N 3.213 122.071 118.700 0.262 0.000 2.405 13 N HA 0.137 4.877 4.740 0.000 0.000 0.299 13 N C -0.520 174.827 175.510 -0.271 0.000 1.075 13 N CA -0.721 52.329 53.050 0.000 0.000 0.884 13 N CB 1.318 39.747 38.487 -0.096 0.000 1.194 13 N HN 0.667 nan 8.380 nan 0.000 0.491 14 N N 0.413 118.547 118.700 -0.944 0.000 2.317 14 N HA -0.042 4.698 4.740 0.000 0.000 0.245 14 N C 1.067 176.339 175.510 -0.397 0.000 1.294 14 N CA -0.512 51.684 53.050 -1.424 0.000 0.924 14 N CB 0.947 38.475 38.487 -1.597 0.000 1.186 14 N HN 0.684 nan 8.380 nan 0.000 0.495 15 W N 0.399 121.471 121.300 -0.380 0.000 2.358 15 W HA -0.197 4.463 4.660 0.000 0.000 0.303 15 W C 1.415 177.912 176.519 -0.037 0.000 1.208 15 W CA 1.699 59.020 57.345 -0.041 0.000 1.274 15 W CB 0.064 29.552 29.460 0.048 0.000 1.138 15 W HN 0.823 nan 8.180 nan 0.000 0.515 16 E N -0.259 119.806 120.200 -0.225 0.000 2.097 16 E HA -0.237 4.113 4.350 0.000 0.000 0.196 16 E C 1.952 178.371 176.600 -0.302 0.000 1.000 16 E CA 2.395 58.622 56.400 -0.289 0.000 0.804 16 E CB -0.287 29.327 29.700 -0.143 0.000 0.740 16 E HN 0.079 nan 8.360 nan 0.000 0.454 17 T N 0.979 115.390 114.554 -0.239 0.000 2.812 17 T HA -0.065 4.285 4.350 0.000 0.000 0.264 17 T C 1.904 176.536 174.700 -0.113 0.000 1.042 17 T CA 1.175 63.187 62.100 -0.146 0.000 1.140 17 T CB -0.137 68.659 68.868 -0.120 0.000 0.870 17 T HN 0.187 nan 8.240 nan 0.000 0.445 18 I N 1.049 121.522 120.570 -0.161 0.000 2.226 18 I HA -0.178 3.992 4.170 0.000 0.000 0.245 18 I C 2.749 178.716 176.117 -0.250 0.000 1.100 18 I CA 1.432 62.672 61.300 -0.100 0.000 1.374 18 I CB -0.394 37.607 38.000 0.002 0.000 1.057 18 I HN 0.364 nan 8.210 nan 0.000 0.413 19 E N 1.491 121.254 120.200 -0.728 0.000 2.058 19 E HA -0.266 4.084 4.350 0.000 0.000 0.194 19 E C 2.269 178.614 176.600 -0.426 0.000 0.997 19 E CA 1.541 57.505 56.400 -0.727 0.000 0.801 19 E CB -0.070 29.118 29.700 -0.853 0.000 0.746 19 E HN 0.468 nan 8.360 nan 0.000 0.450 20 A N 0.504 123.145 122.820 -0.298 0.000 1.972 20 A HA -0.192 4.128 4.320 0.000 0.000 0.219 20 A C 1.877 179.350 177.584 -0.186 0.000 1.169 20 A CA 1.407 53.319 52.037 -0.207 0.000 0.635 20 A CB -1.172 17.746 19.000 -0.137 0.000 0.810 20 A HN 0.726 nan 8.150 nan 0.000 0.446 21 W N 1.792 122.880 121.300 -0.353 0.000 2.388 21 W HA -0.215 4.445 4.660 0.000 0.000 0.294 21 W C 2.439 178.741 176.519 -0.362 0.000 1.212 21 W CA 2.832 59.924 57.345 -0.423 0.000 1.271 21 W CB -0.490 28.571 29.460 -0.665 0.000 1.126 21 W HN 0.402 nan 8.180 nan 0.000 0.535 22 T N -1.056 113.231 114.554 -0.444 0.000 2.788 22 T HA -0.243 4.107 4.350 0.000 0.000 0.268 22 T C 1.748 176.072 174.700 -0.626 0.000 1.044 22 T CA 1.695 63.380 62.100 -0.693 0.000 1.139 22 T CB -0.445 68.107 68.868 -0.527 0.000 0.867 22 T HN 0.061 nan 8.240 nan 0.000 0.454 23 K N 1.230 121.329 120.400 -0.502 0.000 2.062 23 K HA 0.003 4.323 4.320 0.000 0.000 0.205 23 K C 2.531 178.928 176.600 -0.338 0.000 1.051 23 K CA 1.566 57.630 56.287 -0.372 0.000 0.941 23 K CB -0.677 31.651 32.500 -0.286 0.000 0.719 23 K HN 0.413 nan 8.250 nan 0.000 0.440 24 Q N 0.086 119.672 119.800 -0.357 0.000 2.046 24 Q HA -0.060 4.280 4.340 0.000 0.000 0.200 24 Q C 1.997 177.788 176.000 -0.348 0.000 0.975 24 Q CA 1.794 57.422 55.803 -0.292 0.000 0.836 24 Q CB -0.616 27.982 28.738 -0.233 0.000 0.896 24 Q HN 0.165 nan 8.270 nan 0.000 0.428 25 V N -0.114 119.453 119.914 -0.577 0.000 2.515 25 V HA -0.210 3.910 4.120 0.000 0.000 0.250 25 V C 1.698 177.565 176.094 -0.379 0.000 1.058 25 V CA 2.371 64.351 62.300 -0.533 0.000 1.064 25 V CB -0.492 30.781 31.823 -0.917 0.000 0.675 25 V HN 0.563 nan 8.190 nan 0.000 0.461 26 T N -0.450 113.871 114.554 -0.389 0.000 2.812 26 T HA -0.114 4.236 4.350 0.000 0.000 0.264 26 T C 2.043 176.632 174.700 -0.186 0.000 1.042 26 T CA 1.729 63.673 62.100 -0.260 0.000 1.140 26 T CB -0.217 68.502 68.868 -0.248 0.000 0.870 26 T HN 0.546 nan 8.240 nan 0.000 0.445 27 S N 1.400 116.988 115.700 -0.187 0.000 2.399 27 S HA -0.086 4.384 4.470 0.000 0.000 0.231 27 S C 1.984 176.517 174.600 -0.112 0.000 1.022 27 S CA 0.951 59.072 58.200 -0.132 0.000 0.983 27 S CB -0.232 62.892 63.200 -0.127 0.000 0.803 27 S HN 0.595 nan 8.310 nan 0.000 0.480 28 E N 0.994 121.117 120.200 -0.127 0.000 2.358 28 E HA 0.072 4.422 4.350 0.000 0.000 0.195 28 E C 0.076 176.625 176.600 -0.085 0.000 1.010 28 E CA 0.414 56.757 56.400 -0.096 0.000 0.856 28 E CB 0.099 29.742 29.700 -0.096 0.000 0.795 28 E HN 0.373 nan 8.360 nan 0.000 0.504 29 N N 0.687 119.324 118.700 -0.105 0.000 2.646 29 N HA 0.082 4.822 4.740 0.000 0.000 0.303 29 N C -2.264 173.188 175.510 -0.096 0.000 1.921 29 N CA -0.649 52.345 53.050 -0.093 0.000 0.872 29 N CB 1.226 39.651 38.487 -0.103 0.000 1.327 29 N HN 0.074 nan 8.380 nan 0.000 0.492 30 P HA -0.089 nan 4.420 nan 0.000 0.226 30 P C 0.637 177.896 177.300 -0.068 0.000 1.153 30 P CA 1.126 64.182 63.100 -0.073 0.000 0.777 30 P CB 0.230 31.895 31.700 -0.059 0.000 0.794 31 D N -0.762 119.594 120.400 -0.073 0.000 2.355 31 D HA -0.036 4.604 4.640 0.000 0.000 0.218 31 D C 1.615 177.836 176.300 -0.132 0.000 1.004 31 D CA 0.477 54.427 54.000 -0.083 0.000 0.880 31 D CB -0.537 40.223 40.800 -0.067 0.000 0.911 31 D HN 0.272 nan 8.370 nan 0.000 0.528 32 L N -0.836 120.304 121.223 -0.137 0.000 3.076 32 L HA 0.352 4.692 4.340 0.000 0.000 0.271 32 L C 0.213 177.016 176.870 -0.112 0.000 1.152 32 L CA 0.018 54.754 54.840 -0.173 0.000 0.996 32 L CB 1.119 43.050 42.059 -0.214 0.000 1.453 32 L HN -0.165 nan 8.230 nan 0.000 0.571 33 I N 0.057 120.570 120.570 -0.095 0.000 2.499 33 I HA 0.271 4.441 4.170 0.000 0.000 0.288 33 I C -0.436 175.643 176.117 -0.064 0.000 1.048 33 I CA -0.418 60.835 61.300 -0.079 0.000 1.062 33 I CB 2.247 40.178 38.000 -0.116 0.000 1.238 33 I HN -0.054 nan 8.210 nan 0.000 0.426 34 S N 5.821 121.504 115.700 -0.028 0.000 2.473 34 S HA 0.633 5.103 4.470 0.000 0.000 0.307 34 S C -0.642 173.969 174.600 0.019 0.000 1.094 34 S CA -0.909 57.289 58.200 -0.002 0.000 1.070 34 S CB 2.241 65.461 63.200 0.034 0.000 1.019 34 S HN 0.701 nan 8.310 nan 0.000 0.480 35 R N 1.717 122.219 120.500 0.004 0.000 2.338 35 R HA 0.598 4.938 4.340 0.000 0.000 0.317 35 R C -0.465 175.892 176.300 0.096 0.000 0.968 35 R CA -0.200 55.916 56.100 0.027 0.000 0.849 35 R CB 1.099 31.360 30.300 -0.065 0.000 1.128 35 R HN 0.950 nan 8.270 nan 0.000 0.448 36 T N 0.260 114.905 114.554 0.152 0.000 2.907 36 T HA 0.774 5.125 4.350 0.000 0.000 0.290 36 T C -0.633 174.195 174.700 0.214 0.000 1.066 36 T CA -0.951 61.252 62.100 0.171 0.000 1.012 36 T CB 1.886 70.853 68.868 0.165 0.000 1.184 36 T HN 0.568 nan 8.240 nan 0.000 0.522 37 A N 0.939 123.854 122.820 0.159 0.000 2.330 37 A HA 0.707 5.027 4.320 0.000 0.000 0.327 37 A C 0.840 178.459 177.584 0.058 0.000 1.155 37 A CA -1.163 50.915 52.037 0.068 0.000 0.803 37 A CB 0.170 19.164 19.000 -0.010 0.000 1.208 37 A HN 1.131 nan 8.150 nan 0.000 0.477 38 I N -0.292 120.296 120.570 0.031 0.000 3.928 38 I HA 0.598 4.768 4.170 0.000 0.000 0.335 38 I C 0.568 176.713 176.117 0.046 0.000 1.325 38 I CA 0.253 61.595 61.300 0.070 0.000 1.107 38 I CB 0.021 38.059 38.000 0.064 0.000 1.014 38 I HN 0.770 nan 8.210 nan 0.000 0.400 39 G N 1.087 109.887 108.800 0.001 0.000 2.343 39 G HA2 0.337 4.297 3.960 0.000 0.000 0.289 39 G HA3 0.337 4.297 3.960 0.000 0.000 0.289 39 G C -0.955 173.915 174.900 -0.051 0.000 1.295 39 G CA -0.115 44.976 45.100 -0.016 0.000 0.869 39 G HN 0.263 nan 8.290 nan 0.000 0.522 40 T N -1.877 112.648 114.554 -0.049 0.000 2.908 40 T HA 0.775 5.125 4.350 0.000 0.000 0.290 40 T C 0.696 175.364 174.700 -0.054 0.000 1.034 40 T CA 0.347 62.410 62.100 -0.062 0.000 1.010 40 T CB 1.505 70.342 68.868 -0.052 0.000 1.068 40 T HN 1.623 nan 8.240 nan 0.000 0.481 41 T N -0.295 114.223 114.554 -0.060 0.000 2.732 41 T HA 0.313 4.663 4.350 0.000 0.000 0.287 41 T C 0.943 175.658 174.700 0.024 0.000 0.993 41 T CA -0.701 61.384 62.100 -0.025 0.000 0.966 41 T CB 0.129 68.966 68.868 -0.050 0.000 1.047 41 T HN 0.504 nan 8.240 nan 0.000 0.527 42 F N 0.517 120.431 119.950 -0.061 0.000 2.120 42 F HA 0.038 4.566 4.527 0.000 0.000 0.300 42 F C 1.745 177.524 175.800 -0.035 0.000 1.095 42 F CA 1.451 59.425 58.000 -0.043 0.000 1.249 42 F CB -0.407 38.573 39.000 -0.033 0.000 0.995 42 F HN 0.415 nan 8.300 nan 0.000 0.480 43 L N -0.411 120.815 121.223 0.004 0.000 2.611 43 L HA 0.269 4.609 4.340 0.000 0.000 0.229 43 L C 1.528 178.352 176.870 -0.077 0.000 1.137 43 L CA 0.543 55.340 54.840 -0.071 0.000 0.901 43 L CB -0.793 41.293 42.059 0.045 0.000 1.098 43 L HN 0.417 nan 8.230 nan 0.000 0.456 44 G N -0.112 108.640 108.800 -0.081 0.000 2.132 44 G HA2 -0.239 3.721 3.960 0.000 0.000 0.234 44 G HA3 -0.239 3.721 3.960 0.000 0.000 0.234 44 G C 0.103 174.993 174.900 -0.017 0.000 0.989 44 G CA -0.318 44.747 45.100 -0.059 0.000 0.676 44 G HN 0.372 nan 8.290 nan 0.000 0.522 45 N N 0.349 119.038 118.700 -0.019 0.000 2.483 45 N HA 0.234 4.975 4.740 0.000 0.000 0.269 45 N C 0.094 175.581 175.510 -0.039 0.000 1.209 45 N CA -0.143 52.920 53.050 0.021 0.000 0.969 45 N CB 0.373 38.827 38.487 -0.056 0.000 1.173 45 N HN 0.462 nan 8.380 nan 0.000 0.475 46 N N 0.537 119.224 118.700 -0.022 0.000 2.422 46 N HA 0.263 5.003 4.740 0.000 0.000 0.264 46 N C -0.330 174.919 175.510 -0.436 0.000 1.063 46 N CA -0.281 52.594 53.050 -0.291 0.000 0.959 46 N CB 1.153 39.329 38.487 -0.519 0.000 1.087 46 N HN 0.360 nan 8.380 nan 0.000 0.483 47 I N 3.857 124.247 120.570 -0.301 0.000 2.278 47 I HA 0.092 4.262 4.170 0.000 0.000 0.296 47 I C -0.418 175.619 176.117 -0.133 0.000 1.121 47 I CA -0.347 60.850 61.300 -0.171 0.000 1.267 47 I CB -0.487 37.462 38.000 -0.085 0.000 1.447 47 I HN 0.379 nan 8.210 nan 0.000 0.509 48 Y N 5.905 126.329 120.300 0.206 0.000 2.336 48 Y HA 0.410 4.961 4.550 0.000 0.000 0.331 48 Y C 0.015 175.973 175.900 0.096 0.000 1.211 48 Y CA -0.509 57.683 58.100 0.153 0.000 1.346 48 Y CB 0.742 39.312 38.460 0.183 0.000 1.271 48 Y HN 0.387 nan 8.280 nan 0.000 0.538 49 L N 3.802 125.157 121.223 0.219 0.000 2.410 49 L HA 0.561 4.902 4.340 0.000 0.000 0.270 49 L C -1.620 175.321 176.870 0.120 0.000 0.983 49 L CA -0.648 54.247 54.840 0.093 0.000 0.822 49 L CB 1.402 43.416 42.059 -0.074 0.000 1.285 49 L HN 0.519 nan 8.230 nan 0.000 0.409 50 L N 4.806 126.091 121.223 0.102 0.000 2.287 50 L HA 0.504 4.844 4.340 0.000 0.000 0.287 50 L C -0.123 176.810 176.870 0.105 0.000 1.022 50 L CA -0.579 54.307 54.840 0.077 0.000 0.814 50 L CB 1.382 43.464 42.059 0.039 0.000 1.217 50 L HN 0.583 nan 8.230 nan 0.000 0.420 51 K N 3.654 124.111 120.400 0.094 0.000 2.263 51 K HA 0.447 4.768 4.320 0.000 0.000 0.282 51 K C -1.151 175.437 176.600 -0.019 0.000 1.089 51 K CA -0.457 55.831 56.287 0.001 0.000 0.907 51 K CB 0.995 33.519 32.500 0.039 0.000 1.148 51 K HN 0.362 nan 8.250 nan 0.000 0.470 52 V N 3.442 123.369 119.914 0.022 0.000 2.370 52 V HA 0.761 4.881 4.120 0.000 0.000 0.283 52 V C 0.364 176.508 176.094 0.085 0.000 1.023 52 V CA -0.303 62.046 62.300 0.081 0.000 0.857 52 V CB 1.006 32.954 31.823 0.208 0.000 0.985 52 V HN 1.016 nan 8.190 nan 0.000 0.443 53 G N 3.746 112.539 108.800 -0.012 0.000 2.350 53 G HA2 0.321 4.281 3.960 0.000 0.000 0.305 53 G HA3 0.321 4.281 3.960 0.000 0.000 0.305 53 G C -1.586 173.231 174.900 -0.139 0.000 1.479 53 G CA -1.090 43.980 45.100 -0.049 0.000 0.949 53 G HN 0.581 nan 8.290 nan 0.000 0.651 54 K N 2.036 122.336 120.400 -0.168 0.000 2.316 54 K HA 0.513 4.833 4.320 0.000 0.000 0.289 54 K C -1.766 174.789 176.600 -0.075 0.000 1.070 54 K CA -1.707 54.479 56.287 -0.168 0.000 0.928 54 K CB 0.722 33.134 32.500 -0.146 0.000 1.039 54 K HN 0.323 nan 8.250 nan 0.000 0.480 55 P HA 0.171 nan 4.420 nan 0.000 0.266 55 P C -0.294 176.997 177.300 -0.015 0.000 1.195 55 P CA -0.155 62.927 63.100 -0.031 0.000 0.768 55 P CB 1.077 32.763 31.700 -0.023 0.000 0.838 56 G N 2.289 111.087 108.800 -0.003 0.000 2.523 56 G HA2 0.501 4.461 3.960 0.000 0.000 0.291 56 G HA3 0.501 4.461 3.960 0.000 0.000 0.291 56 G C -3.249 171.658 174.900 0.012 0.000 1.450 56 G CA -0.909 44.194 45.100 0.004 0.000 0.790 56 G HN 0.400 nan 8.290 nan 0.000 0.496 57 P HA 0.255 nan 4.420 nan 0.000 0.276 57 P C -0.006 177.305 177.300 0.019 0.000 1.230 57 P CA -0.105 63.005 63.100 0.017 0.000 0.776 57 P CB 0.512 32.221 31.700 0.014 0.000 0.888 58 N N -0.099 118.616 118.700 0.025 0.000 2.740 58 N HA -0.164 4.576 4.740 0.000 0.000 0.248 58 N C -0.575 174.951 175.510 0.026 0.000 1.062 58 N CA 0.482 53.548 53.050 0.026 0.000 0.704 58 N CB -1.064 37.434 38.487 0.019 0.000 0.968 58 N HN 0.501 nan 8.380 nan 0.000 0.547 59 K N 1.148 121.565 120.400 0.028 0.000 2.205 59 K HA 0.292 4.613 4.320 0.000 0.000 0.279 59 K C -1.897 174.724 176.600 0.034 0.000 1.027 59 K CA -1.382 54.917 56.287 0.019 0.000 0.932 59 K CB 0.767 33.268 32.500 0.002 0.000 1.032 59 K HN 0.027 nan 8.250 nan 0.000 0.466 60 P HA 0.140 nan 4.420 nan 0.000 0.273 60 P C -1.239 176.080 177.300 0.031 0.000 1.250 60 P CA -0.456 62.670 63.100 0.043 0.000 0.793 60 P CB 0.924 32.643 31.700 0.031 0.000 1.011 61 A N 0.824 123.697 122.820 0.087 0.000 2.539 61 A HA 0.737 5.057 4.320 0.000 0.000 0.296 61 A C -0.880 176.794 177.584 0.151 0.000 1.073 61 A CA -0.786 51.312 52.037 0.102 0.000 0.700 61 A CB 1.154 20.348 19.000 0.323 0.000 1.296 61 A HN 0.433 nan 8.150 nan 0.000 0.405 62 I N 0.898 121.530 120.570 0.102 0.000 2.474 62 I HA 0.416 4.586 4.170 0.000 0.000 0.294 62 I C -1.156 175.218 176.117 0.427 0.000 1.005 62 I CA -0.384 61.062 61.300 0.244 0.000 1.113 62 I CB 1.849 39.939 38.000 0.150 0.000 1.289 62 I HN 0.690 nan 8.210 nan 0.000 0.436 63 F N 7.440 127.602 119.950 0.353 0.000 2.436 63 F HA 0.643 5.170 4.527 0.000 0.000 0.340 63 F C -0.438 175.470 175.800 0.181 0.000 1.113 63 F CA -0.561 57.670 58.000 0.384 0.000 1.022 63 F CB 1.425 40.715 39.000 0.484 0.000 1.128 63 F HN 0.375 nan 8.300 nan 0.000 0.466 64 M N 6.580 126.039 119.600 -0.235 0.000 2.327 64 M HA 0.355 4.835 4.480 0.000 0.000 0.298 64 M C -2.124 174.022 176.300 -0.257 0.000 1.065 64 M CA -0.445 54.738 55.300 -0.196 0.000 0.916 64 M CB 1.684 34.141 32.600 -0.239 0.000 1.630 64 M HN 0.721 nan 8.290 nan 0.000 0.442 65 D N 3.104 123.483 120.400 -0.035 0.000 2.419 65 D HA 0.724 5.364 4.640 0.000 0.000 0.234 65 D C -1.363 174.985 176.300 0.079 0.000 1.014 65 D CA -0.483 53.576 54.000 0.099 0.000 0.919 65 D CB 1.899 42.962 40.800 0.437 0.000 1.366 65 D HN 0.642 nan 8.370 nan 0.000 0.490 66 c N -0.540 118.105 118.600 0.076 0.000 2.913 66 c HA 0.904 5.474 4.570 0.000 0.000 0.322 66 c C 1.127 175.145 174.090 -0.120 0.000 1.292 66 c CA 0.041 56.364 56.329 -0.011 0.000 1.649 66 c CB 0.898 43.408 42.510 0.000 0.000 2.139 66 c HN 1.151 nan 8.230 nan 0.000 0.475 67 G N 0.331 108.900 108.800 -0.385 0.000 2.176 67 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 67 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 67 G C 0.320 175.146 174.900 -0.123 0.000 1.024 67 G CA 0.425 45.124 45.100 -0.669 0.000 0.755 67 G HN 0.635 nan 8.290 nan 0.000 0.507 68 F N 0.422 120.199 119.950 -0.290 0.000 2.095 68 F HA 0.071 4.598 4.527 0.000 0.000 0.298 68 F C 1.915 177.630 175.800 -0.141 0.000 1.104 68 F CA 1.817 59.674 58.000 -0.239 0.000 1.232 68 F CB -0.120 38.627 39.000 -0.422 0.000 0.987 68 F HN 0.456 nan 8.300 nan 0.000 0.475 69 H N -1.794 117.404 119.070 0.213 0.000 2.476 69 H HA 0.455 5.011 4.556 0.000 0.000 0.328 69 H C 0.899 176.414 175.328 0.312 0.000 1.073 69 H CA -0.269 55.913 56.048 0.223 0.000 1.229 69 H CB 1.615 31.502 29.762 0.209 0.000 1.432 69 H HN 0.077 nan 8.280 nan 0.000 0.477 70 A N 3.828 126.938 122.820 0.482 0.000 1.902 70 A HA -0.196 4.124 4.320 0.000 0.000 0.217 70 A C 2.163 180.166 177.584 0.697 0.000 1.181 70 A CA 1.533 53.951 52.037 0.634 0.000 0.623 70 A CB -0.307 19.078 19.000 0.643 0.000 0.818 70 A HN 0.867 nan 8.150 nan 0.000 0.443 71 R N 0.183 120.890 120.500 0.344 0.000 2.276 71 R HA 0.048 4.388 4.340 0.000 0.000 0.203 71 R C -0.263 176.116 176.300 0.132 0.000 1.017 71 R CA 0.820 56.965 56.100 0.074 0.000 1.010 71 R CB -0.319 29.785 30.300 -0.326 0.000 0.900 71 R HN 0.490 nan 8.270 nan 0.000 0.469 72 E N 1.143 121.592 120.200 0.414 0.000 2.110 72 E HA -0.016 4.335 4.350 0.000 0.000 0.300 72 E C -0.301 176.705 176.600 0.677 0.000 1.278 72 E CA -0.500 56.213 56.400 0.522 0.000 1.365 72 E CB 0.024 30.024 29.700 0.499 0.000 1.283 72 E HN 0.352 nan 8.360 nan 0.000 0.490 73 W N 0.477 121.888 121.300 0.184 0.000 2.392 73 W HA -0.107 4.553 4.660 0.000 0.000 0.279 73 W C 1.746 178.407 176.519 0.236 0.000 1.225 73 W CA -0.031 57.319 57.345 0.008 0.000 1.233 73 W CB -0.379 28.739 29.460 -0.569 0.000 1.122 73 W HN 0.430 nan 8.180 nan 0.000 0.561 74 I N -0.128 120.749 120.570 0.512 0.000 2.614 74 I HA -0.206 3.964 4.170 0.000 0.000 0.258 74 I C 2.590 179.002 176.117 0.492 0.000 1.189 74 I CA 1.522 63.158 61.300 0.559 0.000 1.462 74 I CB -0.786 37.471 38.000 0.429 0.000 1.092 74 I HN -0.147 nan 8.210 nan 0.000 0.442 75 S N 0.119 116.103 115.700 0.474 0.000 2.348 75 S HA -0.267 4.204 4.470 0.000 0.000 0.221 75 S C 2.108 176.899 174.600 0.318 0.000 1.033 75 S CA 1.867 60.269 58.200 0.337 0.000 1.010 75 S CB -0.468 62.838 63.200 0.178 0.000 0.891 75 S HN 0.657 nan 8.310 nan 0.000 0.442 76 H N 1.432 120.615 119.070 0.189 0.000 2.352 76 H HA 0.119 4.675 4.556 0.000 0.000 0.299 76 H C 2.422 177.841 175.328 0.151 0.000 1.097 76 H CA 1.417 57.517 56.048 0.087 0.000 1.311 76 H CB -0.931 28.754 29.762 -0.128 0.000 1.377 76 H HN 0.499 nan 8.280 nan 0.000 0.504 77 A N 0.541 123.613 122.820 0.420 0.000 1.933 77 A HA -0.182 4.138 4.320 0.000 0.000 0.218 77 A C 2.185 179.978 177.584 0.348 0.000 1.175 77 A CA 1.498 53.745 52.037 0.351 0.000 0.628 77 A CB -0.972 18.287 19.000 0.432 0.000 0.814 77 A HN 0.421 nan 8.150 nan 0.000 0.444 78 F N 0.148 120.247 119.950 0.249 0.000 2.146 78 F HA -0.183 4.344 4.527 0.000 0.000 0.298 78 F C 2.431 178.391 175.800 0.266 0.000 1.096 78 F CA 1.336 59.475 58.000 0.232 0.000 1.275 78 F CB -0.718 38.363 39.000 0.136 0.000 1.008 78 F HN 0.287 nan 8.300 nan 0.000 0.480 79 c N 0.471 119.106 118.600 0.058 0.000 2.413 79 c HA -0.204 4.366 4.570 0.000 0.000 0.277 79 c C 2.752 176.886 174.090 0.073 0.000 1.265 79 c CA 1.431 57.750 56.329 -0.016 0.000 1.752 79 c CB -1.225 41.334 42.510 0.082 0.000 1.998 79 c HN 0.567 nan 8.230 nan 0.000 0.489 80 Q N -1.207 118.617 119.800 0.039 0.000 2.046 80 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 80 Q C 2.270 178.443 176.000 0.289 0.000 0.975 80 Q CA 1.607 57.364 55.803 -0.076 0.000 0.836 80 Q CB -0.305 28.135 28.738 -0.497 0.000 0.896 80 Q HN 0.825 nan 8.270 nan 0.000 0.428 81 W N 0.602 121.950 121.300 0.081 0.000 2.338 81 W HA -0.252 4.408 4.660 0.000 0.000 0.304 81 W C 1.862 178.310 176.519 -0.118 0.000 1.212 81 W CA 1.321 58.678 57.345 0.020 0.000 1.264 81 W CB -0.445 29.013 29.460 -0.003 0.000 1.142 81 W HN 0.178 nan 8.180 nan 0.000 0.512 82 F N 0.965 120.805 119.950 -0.184 0.000 2.102 82 F HA -0.252 4.275 4.527 0.000 0.000 0.298 82 F C 2.195 177.914 175.800 -0.135 0.000 1.105 82 F CA 2.517 60.353 58.000 -0.273 0.000 1.239 82 F CB -0.838 37.841 39.000 -0.535 0.000 0.991 82 F HN -0.314 nan 8.300 nan 0.000 0.474 83 V N 1.164 121.156 119.914 0.130 0.000 2.343 83 V HA -0.303 3.817 4.120 0.000 0.000 0.247 83 V C 2.576 178.648 176.094 -0.036 0.000 1.051 83 V CA 2.290 64.659 62.300 0.114 0.000 1.036 83 V CB -0.861 31.195 31.823 0.388 0.000 0.654 83 V HN 0.361 nan 8.190 nan 0.000 0.451 84 R N 0.022 120.501 120.500 -0.036 0.000 2.073 84 R HA -0.171 4.169 4.340 0.000 0.000 0.234 84 R C 2.350 178.458 176.300 -0.320 0.000 1.134 84 R CA 1.672 57.635 56.100 -0.228 0.000 0.952 84 R CB -0.224 29.694 30.300 -0.636 0.000 0.850 84 R HN 0.447 nan 8.270 nan 0.000 0.433 85 E N 0.538 120.494 120.200 -0.407 0.000 2.085 85 E HA -0.202 4.148 4.350 0.000 0.000 0.194 85 E C 1.896 178.336 176.600 -0.266 0.000 0.994 85 E CA 1.418 57.624 56.400 -0.324 0.000 0.801 85 E CB -0.372 29.170 29.700 -0.263 0.000 0.743 85 E HN 0.503 nan 8.360 nan 0.000 0.453 86 A N 1.187 123.773 122.820 -0.392 0.000 1.865 86 A HA -0.174 4.146 4.320 0.000 0.000 0.217 86 A C 2.565 180.099 177.584 -0.084 0.000 1.191 86 A CA 2.439 54.299 52.037 -0.295 0.000 0.623 86 A CB -0.872 17.863 19.000 -0.441 0.000 0.826 86 A HN 0.223 nan 8.150 nan 0.000 0.444 87 V N -2.369 117.490 119.914 -0.092 0.000 2.719 87 V HA -0.037 4.083 4.120 0.000 0.000 0.252 87 V C 2.168 178.278 176.094 0.026 0.000 1.065 87 V CA 1.579 63.862 62.300 -0.027 0.000 1.086 87 V CB -0.791 30.997 31.823 -0.058 0.000 0.700 87 V HN 0.436 nan 8.190 nan 0.000 0.467 88 L N 1.482 122.689 121.223 -0.027 0.000 2.179 88 L HA -0.019 4.321 4.340 0.000 0.000 0.208 88 L C 2.759 179.675 176.870 0.076 0.000 1.096 88 L CA 1.825 56.661 54.840 -0.008 0.000 0.779 88 L CB -0.754 41.243 42.059 -0.104 0.000 0.922 88 L HN 0.616 nan 8.230 nan 0.000 0.443 89 T N -4.375 110.219 114.554 0.067 0.000 3.065 89 T HA -0.080 4.271 4.350 0.000 0.000 0.252 89 T C 0.629 175.419 174.700 0.150 0.000 1.099 89 T CA -0.289 61.883 62.100 0.119 0.000 1.063 89 T CB -0.427 68.460 68.868 0.032 0.000 0.948 89 T HN 0.123 nan 8.240 nan 0.000 0.506 90 Y N 2.522 122.840 120.300 0.030 0.000 2.721 90 Y HA 0.354 4.904 4.550 0.000 0.000 0.329 90 Y C 1.422 177.239 175.900 -0.139 0.000 1.211 90 Y CA 0.895 58.974 58.100 -0.034 0.000 1.512 90 Y CB -0.235 38.209 38.460 -0.028 0.000 1.249 90 Y HN 0.406 nan 8.280 nan 0.000 0.549 91 G N 3.665 111.865 108.800 -0.999 0.000 2.213 91 G HA2 -0.342 3.618 3.960 0.000 0.000 0.226 91 G HA3 -0.342 3.618 3.960 0.000 0.000 0.226 91 G C 0.305 174.604 174.900 -1.001 0.000 0.992 91 G CA 0.536 44.995 45.100 -1.068 0.000 0.632 91 G HN 0.706 nan 8.290 nan 0.000 0.511 92 Y N -0.243 119.925 120.300 -0.221 0.000 2.701 92 Y HA 0.443 4.993 4.550 0.000 0.000 0.275 92 Y C 1.205 177.026 175.900 -0.131 0.000 1.133 92 Y CA 0.212 58.226 58.100 -0.144 0.000 1.241 92 Y CB 0.567 38.968 38.460 -0.099 0.000 1.389 92 Y HN 0.171 nan 8.280 nan 0.000 0.486 93 E N 1.762 121.964 120.200 0.003 0.000 2.167 93 E HA 0.105 4.455 4.350 0.000 0.000 0.284 93 E C 0.852 177.365 176.600 -0.145 0.000 1.016 93 E CA 0.326 56.702 56.400 -0.041 0.000 0.817 93 E CB 1.607 31.303 29.700 -0.007 0.000 1.080 93 E HN 0.358 nan 8.360 nan 0.000 0.397 94 S N 4.925 120.515 115.700 -0.183 0.000 2.382 94 S HA -0.191 4.280 4.470 0.000 0.000 0.228 94 S C 1.487 175.845 174.600 -0.403 0.000 1.027 94 S CA 0.990 59.009 58.200 -0.302 0.000 0.991 94 S CB -0.334 62.659 63.200 -0.345 0.000 0.823 94 S HN 0.633 nan 8.310 nan 0.000 0.469 95 H N 0.326 119.204 119.070 -0.321 0.000 2.333 95 H HA 0.096 4.652 4.556 0.000 0.000 0.302 95 H C 2.185 176.866 175.328 -1.079 0.000 1.075 95 H CA 1.812 57.487 56.048 -0.622 0.000 1.348 95 H CB -0.467 28.974 29.762 -0.534 0.000 1.393 95 H HN 0.480 nan 8.280 nan 0.000 0.509 96 M N 0.878 120.155 119.600 -0.538 0.000 2.213 96 M HA -0.106 4.374 4.480 0.000 0.000 0.263 96 M C 1.971 178.243 176.300 -0.047 0.000 1.062 96 M CA 1.339 56.478 55.300 -0.269 0.000 1.105 96 M CB -0.398 32.189 32.600 -0.020 0.000 1.385 96 M HN 0.020 nan 8.290 nan 0.000 0.417 97 T N -0.001 114.457 114.554 -0.160 0.000 2.708 97 T HA -0.188 4.162 4.350 0.000 0.000 0.266 97 T C 1.682 176.374 174.700 -0.013 0.000 1.037 97 T CA 1.794 63.789 62.100 -0.176 0.000 1.146 97 T CB -0.321 68.305 68.868 -0.404 0.000 0.865 97 T HN 0.606 nan 8.240 nan 0.000 0.435 98 E N 0.356 120.495 120.200 -0.100 0.000 2.077 98 E HA -0.117 4.234 4.350 0.000 0.000 0.193 98 E C 1.889 178.619 176.600 0.215 0.000 0.989 98 E CA 1.013 57.421 56.400 0.013 0.000 0.800 98 E CB -0.270 29.406 29.700 -0.039 0.000 0.746 98 E HN 0.631 nan 8.360 nan 0.000 0.452 99 F N 0.706 120.739 119.950 0.139 0.000 2.065 99 F HA -0.247 4.280 4.527 0.000 0.000 0.298 99 F C 2.335 178.199 175.800 0.107 0.000 1.112 99 F CA 0.554 58.645 58.000 0.151 0.000 1.212 99 F CB -0.164 39.035 39.000 0.331 0.000 0.975 99 F HN 0.087 nan 8.300 nan 0.000 0.476 100 L N -0.380 121.088 121.223 0.408 0.000 2.313 100 L HA -0.136 4.204 4.340 0.000 0.000 0.214 100 L C 1.790 178.754 176.870 0.157 0.000 1.119 100 L CA 0.399 55.393 54.840 0.257 0.000 0.809 100 L CB -0.620 41.584 42.059 0.242 0.000 0.933 100 L HN 0.164 nan 8.230 nan 0.000 0.449 101 N N 0.499 119.329 118.700 0.216 0.000 2.216 101 N HA -0.102 4.638 4.740 0.000 0.000 0.183 101 N C 1.694 177.249 175.510 0.076 0.000 1.017 101 N CA 1.138 54.273 53.050 0.142 0.000 0.861 101 N CB 0.105 38.673 38.487 0.135 0.000 0.986 101 N HN 0.333 nan 8.380 nan 0.000 0.428 102 K N -0.267 120.182 120.400 0.081 0.000 2.308 102 K HA 0.130 4.450 4.320 0.000 0.000 0.197 102 K C 0.062 176.663 176.600 0.002 0.000 1.049 102 K CA 0.358 56.671 56.287 0.044 0.000 0.991 102 K CB 0.345 32.883 32.500 0.064 0.000 0.836 102 K HN 0.092 nan 8.250 nan 0.000 0.500 103 L N -2.234 118.968 121.223 -0.036 0.000 2.341 103 L HA 0.574 4.914 4.340 0.000 0.000 0.254 103 L C -1.275 175.484 176.870 -0.185 0.000 1.040 103 L CA -1.079 53.684 54.840 -0.127 0.000 0.837 103 L CB 1.040 42.967 42.059 -0.219 0.000 1.425 103 L HN -0.272 nan 8.230 nan 0.000 0.414 104 D N 0.470 120.735 120.400 -0.224 0.000 2.185 104 D HA 0.466 5.106 4.640 0.000 0.000 0.247 104 D C -1.245 174.845 176.300 -0.350 0.000 1.027 104 D CA 0.282 54.124 54.000 -0.263 0.000 0.861 104 D CB 1.827 42.434 40.800 -0.321 0.000 1.202 104 D HN 0.390 nan 8.370 nan 0.000 0.453 105 F N 1.434 121.338 119.950 -0.077 0.000 2.385 105 F HA 0.244 4.771 4.527 0.000 0.000 0.360 105 F C 0.166 175.882 175.800 -0.140 0.000 1.122 105 F CA -0.827 57.161 58.000 -0.021 0.000 1.090 105 F CB 0.713 39.807 39.000 0.157 0.000 1.150 105 F HN 0.181 nan 8.300 nan 0.000 0.472 106 Y N 3.014 123.420 120.300 0.178 0.000 2.404 106 Y HA 0.441 4.991 4.550 0.000 0.000 0.344 106 Y C -0.147 175.590 175.900 -0.272 0.000 0.995 106 Y CA -0.706 57.378 58.100 -0.026 0.000 1.201 106 Y CB 0.913 39.378 38.460 0.008 0.000 1.151 106 Y HN 0.172 nan 8.280 nan 0.000 0.517 107 V N 6.329 126.220 119.914 -0.037 0.000 2.378 107 V HA 0.236 4.356 4.120 0.000 0.000 0.288 107 V C -0.381 175.665 176.094 -0.079 0.000 1.016 107 V CA -0.902 61.333 62.300 -0.108 0.000 0.840 107 V CB 1.664 33.504 31.823 0.029 0.000 0.994 107 V HN 0.629 nan 8.190 nan 0.000 0.431 108 L N 8.612 129.747 121.223 -0.148 0.000 2.287 108 L HA 0.429 4.769 4.340 0.000 0.000 0.280 108 L C -1.190 175.738 176.870 0.097 0.000 1.055 108 L CA -1.788 53.056 54.840 0.006 0.000 0.863 108 L CB 2.106 44.190 42.059 0.040 0.000 1.245 108 L HN 0.438 nan 8.230 nan 0.000 0.432 109 P HA -0.085 nan 4.420 nan 0.000 0.217 109 P C 0.004 177.397 177.300 0.154 0.000 1.150 109 P CA 0.875 64.102 63.100 0.213 0.000 0.832 109 P CB 0.436 32.354 31.700 0.363 0.000 0.787 110 V N 0.675 120.700 119.914 0.186 0.000 2.532 110 V HA 0.109 4.229 4.120 0.000 0.000 0.294 110 V C 0.985 177.068 176.094 -0.017 0.000 1.036 110 V CA -0.438 61.888 62.300 0.043 0.000 0.876 110 V CB 1.790 33.672 31.823 0.098 0.000 1.012 110 V HN -0.146 nan 8.190 nan 0.000 0.432 111 L N 3.987 125.184 121.223 -0.044 0.000 2.049 111 L HA 0.291 4.631 4.340 0.000 0.000 0.203 111 L C 1.366 178.146 176.870 -0.150 0.000 1.074 111 L CA 1.789 56.574 54.840 -0.091 0.000 0.749 111 L CB -0.182 41.768 42.059 -0.182 0.000 0.907 111 L HN 0.721 nan 8.230 nan 0.000 0.439 112 N N 0.263 118.893 118.700 -0.117 0.000 3.188 112 N HA 0.106 4.846 4.740 0.000 0.000 0.279 112 N C 0.946 176.455 175.510 -0.000 0.000 1.213 112 N CA 0.180 53.204 53.050 -0.044 0.000 1.138 112 N CB -0.326 38.188 38.487 0.046 0.000 1.417 112 N HN 0.387 nan 8.380 nan 0.000 0.526 113 I N 0.132 120.596 120.570 -0.177 0.000 2.252 113 I HA -0.216 3.954 4.170 0.000 0.000 0.245 113 I C 1.249 177.289 176.117 -0.129 0.000 1.102 113 I CA 0.832 61.914 61.300 -0.363 0.000 1.385 113 I CB 0.049 37.507 38.000 -0.905 0.000 1.064 113 I HN 0.276 nan 8.210 nan 0.000 0.414 114 D N 0.994 121.359 120.400 -0.058 0.000 2.117 114 D HA -0.141 4.499 4.640 0.000 0.000 0.197 114 D C 2.231 178.617 176.300 0.143 0.000 0.987 114 D CA 1.640 55.661 54.000 0.036 0.000 0.829 114 D CB -0.644 40.194 40.800 0.064 0.000 0.961 114 D HN 0.400 nan 8.370 nan 0.000 0.460 115 G N -0.420 108.517 108.800 0.229 0.000 2.408 115 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 115 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 115 G C 1.579 176.787 174.900 0.514 0.000 1.150 115 G CA 0.418 45.769 45.100 0.417 0.000 0.776 115 G HN 0.240 nan 8.290 nan 0.000 0.542 116 Y N 1.387 121.874 120.300 0.312 0.000 2.181 116 Y HA -0.068 4.482 4.550 0.000 0.000 0.288 116 Y C 2.573 178.686 175.900 0.354 0.000 1.146 116 Y CA 1.084 59.390 58.100 0.343 0.000 1.164 116 Y CB -0.254 38.343 38.460 0.229 0.000 0.982 116 Y HN 0.186 nan 8.280 nan 0.000 0.515 117 I N -1.209 119.489 120.570 0.214 0.000 2.264 117 I HA -0.362 3.808 4.170 0.000 0.000 0.248 117 I C 2.072 178.310 176.117 0.203 0.000 1.111 117 I CA 1.717 63.089 61.300 0.121 0.000 1.382 117 I CB -0.580 37.489 38.000 0.114 0.000 1.060 117 I HN 0.226 nan 8.210 nan 0.000 0.418 118 Y N 1.835 122.189 120.300 0.090 0.000 2.293 118 Y HA -0.272 4.278 4.550 0.000 0.000 0.291 118 Y C 2.863 178.831 175.900 0.113 0.000 1.137 118 Y CA 1.951 60.060 58.100 0.015 0.000 1.202 118 Y CB -0.401 37.941 38.460 -0.197 0.000 0.990 118 Y HN 0.295 nan 8.280 nan 0.000 0.537 119 T N -4.136 110.610 114.554 0.319 0.000 2.995 119 T HA -0.182 4.169 4.350 0.000 0.000 0.269 119 T C 1.468 176.310 174.700 0.237 0.000 1.091 119 T CA 1.014 63.294 62.100 0.301 0.000 1.128 119 T CB -0.692 68.502 68.868 0.543 0.000 0.891 119 T HN 0.443 nan 8.240 nan 0.000 0.492 120 W N 2.221 123.548 121.300 0.044 0.000 2.640 120 W HA 0.160 4.820 4.660 0.000 0.000 0.268 120 W C 2.740 179.239 176.519 -0.032 0.000 1.263 120 W CA 1.073 58.421 57.345 0.005 0.000 1.344 120 W CB -0.021 29.328 29.460 -0.184 0.000 1.093 120 W HN 0.488 nan 8.180 nan 0.000 0.603 121 T N -4.593 110.018 114.554 0.095 0.000 3.018 121 T HA 0.181 4.532 4.350 0.000 0.000 0.246 121 T C 1.605 176.215 174.700 -0.151 0.000 1.026 121 T CA 0.525 62.622 62.100 -0.006 0.000 1.081 121 T CB 0.239 69.105 68.868 -0.004 0.000 0.970 121 T HN -0.234 nan 8.240 nan 0.000 0.475 122 K N 0.408 120.595 120.400 -0.355 0.000 2.585 122 K HA 0.310 4.630 4.320 0.000 0.000 0.198 122 K C -0.204 176.161 176.600 -0.391 0.000 1.403 122 K CA 0.224 56.216 56.287 -0.492 0.000 1.021 122 K CB 0.482 32.386 32.500 -0.992 0.000 1.558 122 K HN 0.284 nan 8.250 nan 0.000 0.524 123 N N 1.079 119.532 118.700 -0.412 0.000 2.621 123 N HA 0.097 4.837 4.740 0.000 0.000 0.271 123 N C 0.168 175.695 175.510 0.029 0.000 1.181 123 N CA 0.005 52.992 53.050 -0.105 0.000 0.805 123 N CB 1.353 39.892 38.487 0.086 0.000 1.351 123 N HN -0.195 nan 8.380 nan 0.000 0.539 124 R N 2.896 123.370 120.500 -0.043 0.000 2.200 124 R HA 0.096 4.436 4.340 0.000 0.000 0.234 124 R C 0.902 177.152 176.300 -0.083 0.000 1.127 124 R CA 1.637 57.661 56.100 -0.125 0.000 0.989 124 R CB -0.003 30.137 30.300 -0.267 0.000 0.869 124 R HN 0.561 nan 8.270 nan 0.000 0.459 125 M N -0.640 118.973 119.600 0.022 0.000 2.419 125 M HA 0.080 4.560 4.480 0.000 0.000 0.252 125 M C -0.335 176.009 176.300 0.073 0.000 1.143 125 M CA -0.353 54.947 55.300 0.001 0.000 0.985 125 M CB -0.544 32.069 32.600 0.022 0.000 1.489 125 M HN 0.190 nan 8.290 nan 0.000 0.484 126 W N 1.872 123.206 121.300 0.056 0.000 2.193 126 W HA -0.009 4.651 4.660 0.000 0.000 0.338 126 W C 1.056 177.620 176.519 0.074 0.000 1.310 126 W CA 0.694 58.118 57.345 0.132 0.000 1.243 126 W CB 0.768 30.437 29.460 0.349 0.000 1.165 126 W HN 0.309 nan 8.180 nan 0.000 0.566 127 R N 2.721 122.829 120.500 -0.653 0.000 2.215 127 R HA 0.095 4.435 4.340 0.000 0.000 0.190 127 R C 0.555 176.721 176.300 -0.224 0.000 0.968 127 R CA 0.181 56.054 56.100 -0.379 0.000 1.122 127 R CB 0.189 30.211 30.300 -0.463 0.000 1.151 127 R HN 0.318 nan 8.270 nan 0.000 0.582 128 K N 0.844 120.894 120.400 -0.583 0.000 2.440 128 K HA 0.120 4.440 4.320 0.000 0.000 0.252 128 K C 0.384 177.167 176.600 0.305 0.000 1.044 128 K CA 0.181 56.421 56.287 -0.079 0.000 0.962 128 K CB 0.536 32.955 32.500 -0.135 0.000 1.269 128 K HN 0.173 nan 8.250 nan 0.000 0.505 129 T N -0.980 113.724 114.554 0.249 0.000 2.715 129 T HA 0.163 4.513 4.350 0.000 0.000 0.320 129 T C 0.777 175.631 174.700 0.257 0.000 1.046 129 T CA -0.380 61.850 62.100 0.216 0.000 0.983 129 T CB 0.445 69.350 68.868 0.061 0.000 1.183 129 T HN 0.346 nan 8.240 nan 0.000 0.522 130 R N 0.378 120.901 120.500 0.039 0.000 2.629 130 R HA 0.267 4.607 4.340 0.000 0.000 0.386 130 R C 0.482 176.574 176.300 -0.347 0.000 1.071 130 R CA -0.241 55.786 56.100 -0.121 0.000 1.104 130 R CB -0.153 30.058 30.300 -0.147 0.000 1.370 130 R HN 0.852 nan 8.270 nan 0.000 0.574 131 S N 0.374 115.729 115.700 -0.575 0.000 2.585 131 S HA 0.194 4.664 4.470 0.000 0.000 0.273 131 S C 0.736 174.886 174.600 -0.750 0.000 1.339 131 S CA -0.457 56.895 58.200 -1.412 0.000 1.028 131 S CB 1.172 63.779 63.200 -0.988 0.000 0.906 131 S HN 0.264 nan 8.310 nan 0.000 0.528 132 T N 0.790 114.915 114.554 -0.715 0.000 2.868 132 T HA 0.391 4.741 4.350 0.000 0.000 0.292 132 T C -0.396 174.234 174.700 -0.116 0.000 1.028 132 T CA -0.877 61.097 62.100 -0.211 0.000 1.059 132 T CB 0.061 68.925 68.868 -0.008 0.000 0.991 132 T HN 0.679 nan 8.240 nan 0.000 0.531 133 N N 0.523 119.191 118.700 -0.052 0.000 2.314 133 N HA 0.510 5.250 4.740 0.000 0.000 0.294 133 N C -0.530 174.975 175.510 -0.009 0.000 1.029 133 N CA -0.554 52.486 53.050 -0.017 0.000 0.845 133 N CB 2.026 40.479 38.487 -0.057 0.000 1.321 133 N HN 0.996 nan 8.380 nan 0.000 0.481 134 A N 0.421 123.249 122.820 0.013 0.000 2.511 134 A HA 0.462 4.782 4.320 0.000 0.000 0.242 134 A C 1.321 178.903 177.584 -0.003 0.000 1.069 134 A CA 0.904 52.949 52.037 0.013 0.000 0.763 134 A CB -0.468 18.547 19.000 0.026 0.000 1.001 134 A HN 1.001 nan 8.150 nan 0.000 0.498 135 G N 0.635 109.433 108.800 -0.003 0.000 2.159 135 G HA2 -0.060 3.900 3.960 0.000 0.000 0.256 135 G HA3 -0.060 3.900 3.960 0.000 0.000 0.256 135 G C 0.402 175.290 174.900 -0.021 0.000 0.977 135 G CA 1.053 46.148 45.100 -0.009 0.000 0.652 135 G HN 2.044 nan 8.290 nan 0.000 0.531 136 T N -1.914 112.624 114.554 -0.027 0.000 2.853 136 T HA 0.589 4.939 4.350 0.000 0.000 0.311 136 T C 1.324 176.007 174.700 -0.028 0.000 1.307 136 T CA 1.114 63.193 62.100 -0.036 0.000 1.019 136 T CB 1.107 69.935 68.868 -0.067 0.000 1.264 136 T HN 0.858 nan 8.240 nan 0.000 0.497 137 T N -0.530 114.011 114.554 -0.022 0.000 3.100 137 T HA 0.190 4.540 4.350 0.000 0.000 0.253 137 T C 1.035 175.727 174.700 -0.015 0.000 1.118 137 T CA 0.012 62.104 62.100 -0.014 0.000 1.058 137 T CB -0.741 68.125 68.868 -0.004 0.000 0.953 137 T HN 0.568 nan 8.240 nan 0.000 0.515 138 c N 2.993 121.579 118.600 -0.024 0.000 2.653 138 c HA 0.429 4.999 4.570 0.000 0.000 0.421 138 c C 0.579 174.664 174.090 -0.009 0.000 1.334 138 c CA -1.040 55.283 56.329 -0.009 0.000 1.885 138 c CB -1.085 41.395 42.510 -0.049 0.000 2.645 138 c HN 0.480 nan 8.230 nan 0.000 0.601 139 I N 3.072 123.680 120.570 0.063 0.000 2.460 139 I HA 0.659 4.829 4.170 0.000 0.000 0.298 139 I C 0.655 176.892 176.117 0.200 0.000 0.989 139 I CA 0.724 62.055 61.300 0.050 0.000 1.173 139 I CB 0.641 38.597 38.000 -0.074 0.000 1.338 139 I HN 1.014 nan 8.210 nan 0.000 0.456 140 G N 4.213 113.079 108.800 0.109 0.000 2.675 140 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 140 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 140 G C -0.699 174.331 174.900 0.217 0.000 1.215 140 G CA -0.939 44.271 45.100 0.183 0.000 0.777 140 G HN 0.651 nan 8.290 nan 0.000 0.638 141 T N 1.045 115.699 114.554 0.167 0.000 2.887 141 T HA 0.537 4.888 4.350 0.000 0.000 0.288 141 T C -0.564 174.199 174.700 0.105 0.000 1.021 141 T CA -0.394 61.801 62.100 0.158 0.000 1.000 141 T CB 1.868 70.746 68.868 0.018 0.000 1.034 141 T HN 0.730 nan 8.240 nan 0.000 0.467 142 D N 3.223 123.685 120.400 0.104 0.000 2.338 142 D HA 0.170 4.810 4.640 0.000 0.000 0.255 142 D C -1.167 175.262 176.300 0.215 0.000 1.237 142 D CA -2.206 51.899 54.000 0.175 0.000 0.883 142 D CB 1.358 42.258 40.800 0.167 0.000 1.087 142 D HN 0.093 nan 8.370 nan 0.000 0.485 143 P HA -0.138 nan 4.420 nan 0.000 0.219 143 P C 0.701 178.294 177.300 0.490 0.000 1.146 143 P CA 0.717 63.931 63.100 0.189 0.000 0.808 143 P CB 0.389 32.065 31.700 -0.040 0.000 0.779 144 N N -0.445 118.604 118.700 0.582 0.000 2.313 144 N HA 0.016 4.756 4.740 0.000 0.000 0.207 144 N C 0.867 176.632 175.510 0.425 0.000 1.141 144 N CA 0.088 53.493 53.050 0.591 0.000 0.830 144 N CB -0.213 38.565 38.487 0.486 0.000 1.008 144 N HN -0.108 nan 8.380 nan 0.000 0.481 145 R N -0.875 119.839 120.500 0.356 0.000 2.535 145 R HA 0.228 4.568 4.340 0.000 0.000 0.323 145 R C 0.362 176.849 176.300 0.313 0.000 0.979 145 R CA -0.070 56.179 56.100 0.249 0.000 1.120 145 R CB -0.292 30.073 30.300 0.109 0.000 1.306 145 R HN 0.252 nan 8.270 nan 0.000 0.540 146 N N 0.052 118.954 118.700 0.337 0.000 2.203 146 N HA 0.115 4.855 4.740 0.000 0.000 0.207 146 N C -0.668 174.796 175.510 -0.077 0.000 1.130 146 N CA -0.032 53.118 53.050 0.167 0.000 0.861 146 N CB 0.453 38.905 38.487 -0.059 0.000 1.005 146 N HN -0.104 nan 8.380 nan 0.000 0.507 147 F N 0.589 120.601 119.950 0.103 0.000 2.408 147 F HA 0.197 4.724 4.527 0.000 0.000 0.325 147 F C 1.014 176.816 175.800 0.003 0.000 1.082 147 F CA -0.848 57.099 58.000 -0.088 0.000 1.032 147 F CB 0.763 39.736 39.000 -0.045 0.000 1.259 147 F HN -0.152 nan 8.300 nan 0.000 0.503 148 D N 1.858 122.266 120.400 0.014 0.000 2.801 148 D HA 0.336 4.976 4.640 0.000 0.000 0.232 148 D C -0.880 175.612 176.300 0.320 0.000 1.128 148 D CA 0.225 54.297 54.000 0.120 0.000 1.003 148 D CB -0.468 40.365 40.800 0.055 0.000 1.110 148 D HN 0.509 nan 8.370 nan 0.000 0.477 149 A N 0.412 123.378 122.820 0.242 0.000 2.466 149 A HA 0.586 4.907 4.320 0.000 0.000 0.291 149 A C 1.033 178.318 177.584 -0.498 0.000 1.234 149 A CA -0.323 51.706 52.037 -0.013 0.000 0.752 149 A CB 0.712 19.909 19.000 0.327 0.000 1.153 149 A HN 0.327 nan 8.150 nan 0.000 0.458 150 G N 1.229 109.504 108.800 -0.874 0.000 2.390 150 G HA2 -0.281 3.679 3.960 0.000 0.000 0.299 150 G HA3 -0.281 3.679 3.960 0.000 0.000 0.299 150 G C 0.255 175.063 174.900 -0.153 0.000 1.002 150 G CA 0.710 45.445 45.100 -0.609 0.000 0.979 150 G HN 1.554 nan 8.290 nan 0.000 0.513 151 W N -0.887 120.312 121.300 -0.169 0.000 2.443 151 W HA 0.291 4.951 4.660 0.000 0.000 0.335 151 W C 1.290 177.775 176.519 -0.057 0.000 1.382 151 W CA 0.547 57.843 57.345 -0.081 0.000 1.305 151 W CB -0.127 29.289 29.460 -0.074 0.000 1.283 151 W HN 0.944 nan 8.180 nan 0.000 0.567 152 c N 4.997 123.045 118.600 -0.920 0.000 4.297 152 c HA -0.312 4.258 4.570 0.000 0.000 0.290 152 c C 2.052 175.866 174.090 -0.459 0.000 1.444 152 c CA 2.027 57.794 56.329 -0.937 0.000 1.982 152 c CB -2.521 38.957 42.510 -1.719 0.000 1.276 152 c HN 0.935 nan 8.230 nan 0.000 0.797 153 T N -4.419 109.983 114.554 -0.255 0.000 3.044 153 T HA 0.315 4.665 4.350 0.000 0.000 0.255 153 T C 0.613 175.267 174.700 -0.077 0.000 1.073 153 T CA 1.346 63.369 62.100 -0.128 0.000 1.125 153 T CB 0.429 69.263 68.868 -0.057 0.000 0.908 153 T HN 0.863 nan 8.240 nan 0.000 0.480 154 T N -0.887 113.628 114.554 -0.065 0.000 2.885 154 T HA 0.488 4.838 4.350 0.000 0.000 0.322 154 T C 0.495 175.175 174.700 -0.034 0.000 1.387 154 T CA 0.354 62.436 62.100 -0.031 0.000 1.041 154 T CB 0.965 69.840 68.868 0.011 0.000 1.287 154 T HN 0.885 nan 8.240 nan 0.000 0.491 155 G N 1.357 110.135 108.800 -0.037 0.000 2.203 155 G HA2 0.153 4.113 3.960 0.000 0.000 0.263 155 G HA3 0.153 4.113 3.960 0.000 0.000 0.263 155 G C 0.207 175.068 174.900 -0.065 0.000 1.012 155 G CA 0.474 45.544 45.100 -0.049 0.000 0.749 155 G HN 1.400 nan 8.290 nan 0.000 0.512 156 A N -1.439 121.330 122.820 -0.086 0.000 2.556 156 A HA 0.925 5.245 4.320 0.000 0.000 0.294 156 A C -0.133 177.390 177.584 -0.100 0.000 1.091 156 A CA 0.509 52.485 52.037 -0.101 0.000 0.704 156 A CB 1.729 20.629 19.000 -0.166 0.000 1.300 156 A HN 1.559 nan 8.150 nan 0.000 0.406 157 S N -0.714 114.953 115.700 -0.055 0.000 2.537 157 S HA 0.549 5.019 4.470 0.000 0.000 0.301 157 S C 0.951 175.597 174.600 0.076 0.000 1.092 157 S CA 0.306 58.505 58.200 -0.003 0.000 1.048 157 S CB 1.137 64.353 63.200 0.025 0.000 1.053 157 S HN 1.384 nan 8.310 nan 0.000 0.501 158 T N -0.012 114.581 114.554 0.066 0.000 3.107 158 T HA 0.167 4.517 4.350 0.000 0.000 0.249 158 T C 0.160 174.967 174.700 0.178 0.000 1.096 158 T CA -0.140 62.056 62.100 0.160 0.000 1.012 158 T CB -0.219 68.681 68.868 0.054 0.000 0.977 158 T HN 0.490 nan 8.240 nan 0.000 0.527 159 D N 2.998 123.438 120.400 0.067 0.000 2.316 159 D HA 0.219 4.859 4.640 0.000 0.000 0.245 159 D C -1.424 174.653 176.300 -0.371 0.000 1.171 159 D CA -2.592 51.342 54.000 -0.109 0.000 0.856 159 D CB 1.995 42.753 40.800 -0.070 0.000 1.090 159 D HN 0.017 nan 8.370 nan 0.000 0.476 160 P HA -0.077 nan 4.420 nan 0.000 0.225 160 P C 1.046 178.068 177.300 -0.464 0.000 1.148 160 P CA 0.500 62.855 63.100 -1.242 0.000 0.779 160 P CB 0.147 31.307 31.700 -0.899 0.000 0.780 161 c N -0.920 117.525 118.600 -0.258 0.000 2.539 161 c HA 0.145 4.715 4.570 0.000 0.000 0.268 161 c C 0.924 174.964 174.090 -0.083 0.000 1.395 161 c CA -0.075 56.183 56.329 -0.118 0.000 1.757 161 c CB -1.396 41.066 42.510 -0.080 0.000 1.851 161 c HN 0.193 nan 8.230 nan 0.000 0.545 162 D N 0.914 121.266 120.400 -0.081 0.000 2.313 162 D HA 0.103 4.743 4.640 0.000 0.000 0.247 162 D C 1.118 177.389 176.300 -0.048 0.000 1.094 162 D CA -0.122 53.848 54.000 -0.049 0.000 0.925 162 D CB 0.490 41.276 40.800 -0.022 0.000 1.188 162 D HN 0.159 nan 8.370 nan 0.000 0.430 163 E N -0.115 120.030 120.200 -0.092 0.000 2.268 163 E HA -0.088 4.262 4.350 0.000 0.000 0.195 163 E C 1.025 177.575 176.600 -0.083 0.000 0.995 163 E CA 0.920 57.232 56.400 -0.146 0.000 0.836 163 E CB -0.036 29.562 29.700 -0.169 0.000 0.763 163 E HN 0.520 nan 8.360 nan 0.000 0.491 164 T N -2.112 112.424 114.554 -0.029 0.000 3.248 164 T HA 0.053 4.403 4.350 0.000 0.000 0.271 164 T C 0.235 174.973 174.700 0.064 0.000 1.005 164 T CA -0.704 61.400 62.100 0.007 0.000 0.902 164 T CB -0.675 68.171 68.868 -0.037 0.000 1.102 164 T HN -0.069 nan 8.240 nan 0.000 0.548 165 Y N 2.364 122.639 120.300 -0.042 0.000 2.721 165 Y HA 0.192 4.743 4.550 0.000 0.000 0.329 165 Y C 1.520 177.434 175.900 0.023 0.000 1.211 165 Y CA -1.482 56.605 58.100 -0.023 0.000 1.512 165 Y CB 0.270 38.720 38.460 -0.016 0.000 1.249 165 Y HN 0.547 nan 8.280 nan 0.000 0.549 166 c N 4.305 122.652 118.600 -0.421 0.000 2.626 166 c HA 0.667 5.237 4.570 0.000 0.000 0.266 166 c C 1.093 175.020 174.090 -0.273 0.000 1.317 166 c CA 0.034 56.179 56.329 -0.305 0.000 1.716 166 c CB -1.538 40.703 42.510 -0.448 0.000 1.819 166 c HN 1.431 nan 8.230 nan 0.000 0.578 167 G N 1.100 109.203 108.800 -1.162 0.000 2.710 167 G HA2 -0.048 3.912 3.960 0.000 0.000 0.668 167 G HA3 -0.048 3.912 3.960 0.000 0.000 0.668 167 G C 0.531 175.367 174.900 -0.107 0.000 1.320 167 G CA 0.358 45.049 45.100 -0.682 0.000 0.860 167 G HN 1.202 nan 8.290 nan 0.000 0.538 168 S N -0.687 115.039 115.700 0.044 0.000 2.461 168 S HA 0.583 5.054 4.470 0.000 0.000 0.228 168 S C 1.107 175.736 174.600 0.047 0.000 1.005 168 S CA 1.807 60.089 58.200 0.136 0.000 0.942 168 S CB 0.125 63.370 63.200 0.075 0.000 0.776 168 S HN 2.511 nan 8.310 nan 0.000 0.514 169 A N 0.108 122.757 122.820 -0.285 0.000 2.586 169 A HA 0.761 5.081 4.320 0.000 0.000 0.291 169 A C -0.576 176.226 177.584 -1.304 0.000 1.062 169 A CA -0.555 50.879 52.037 -1.005 0.000 0.666 169 A CB 0.152 18.823 19.000 -0.549 0.000 1.281 169 A HN 0.994 nan 8.150 nan 0.000 0.421 170 A N 0.345 122.029 122.820 -1.893 0.000 2.540 170 A HA 0.486 4.806 4.320 0.000 0.000 0.239 170 A C 0.682 177.836 177.584 -0.716 0.000 1.061 170 A CA 1.206 52.477 52.037 -1.277 0.000 0.758 170 A CB -0.734 17.704 19.000 -0.937 0.000 0.991 170 A HN 1.478 nan 8.150 nan 0.000 0.502 171 E N 0.647 120.478 120.200 -0.615 0.000 3.070 171 E HA -0.248 4.103 4.350 0.000 0.000 0.285 171 E C 1.155 177.529 176.600 -0.378 0.000 0.972 171 E CA 0.773 56.853 56.400 -0.533 0.000 0.915 171 E CB -2.070 27.331 29.700 -0.499 0.000 1.466 171 E HN 1.060 nan 8.360 nan 0.000 0.432 172 S N -0.550 114.944 115.700 -0.344 0.000 2.447 172 S HA -0.094 4.376 4.470 0.000 0.000 0.233 172 S C 0.800 175.303 174.600 -0.162 0.000 1.006 172 S CA 0.542 58.606 58.200 -0.226 0.000 0.957 172 S CB 0.241 63.327 63.200 -0.191 0.000 0.773 172 S HN 0.179 nan 8.310 nan 0.000 0.507 173 E N 1.584 121.669 120.200 -0.192 0.000 2.283 173 E HA 0.292 4.642 4.350 0.000 0.000 0.278 173 E C 0.491 177.009 176.600 -0.137 0.000 1.027 173 E CA -0.268 56.049 56.400 -0.137 0.000 0.843 173 E CB 1.038 30.648 29.700 -0.149 0.000 1.062 173 E HN 0.334 nan 8.360 nan 0.000 0.401 174 K N 1.755 122.120 120.400 -0.058 0.000 2.103 174 K HA -0.205 4.115 4.320 0.000 0.000 0.207 174 K C 1.430 177.976 176.600 -0.091 0.000 1.048 174 K CA 1.484 57.737 56.287 -0.056 0.000 0.930 174 K CB 0.152 32.653 32.500 0.002 0.000 0.716 174 K HN 0.330 nan 8.250 nan 0.000 0.444 175 E N -0.280 119.860 120.200 -0.101 0.000 2.072 175 E HA -0.129 4.221 4.350 0.000 0.000 0.190 175 E C 2.105 178.608 176.600 -0.162 0.000 0.982 175 E CA 1.818 58.147 56.400 -0.119 0.000 0.803 175 E CB -0.289 29.332 29.700 -0.132 0.000 0.755 175 E HN 0.442 nan 8.360 nan 0.000 0.453 176 T N -0.872 113.519 114.554 -0.270 0.000 2.857 176 T HA -0.089 4.261 4.350 0.000 0.000 0.266 176 T C 1.878 176.299 174.700 -0.466 0.000 1.048 176 T CA 1.138 62.954 62.100 -0.474 0.000 1.139 176 T CB -0.110 68.236 68.868 -0.869 0.000 0.874 176 T HN 0.017 nan 8.240 nan 0.000 0.455 177 K N 1.481 121.670 120.400 -0.352 0.000 2.097 177 K HA 0.040 4.360 4.320 0.000 0.000 0.206 177 K C 2.582 179.093 176.600 -0.148 0.000 1.049 177 K CA 1.155 57.279 56.287 -0.272 0.000 0.933 177 K CB -0.597 31.782 32.500 -0.202 0.000 0.717 177 K HN 0.412 nan 8.250 nan 0.000 0.442 178 A N 1.445 124.211 122.820 -0.091 0.000 1.902 178 A HA -0.141 4.179 4.320 0.000 0.000 0.217 178 A C 2.107 179.733 177.584 0.069 0.000 1.181 178 A CA 1.294 53.328 52.037 -0.005 0.000 0.623 178 A CB -0.559 18.438 19.000 -0.004 0.000 0.818 178 A HN 0.444 nan 8.150 nan 0.000 0.443 179 L N -0.869 120.396 121.223 0.070 0.000 2.072 179 L HA -0.064 4.276 4.340 0.000 0.000 0.205 179 L C 2.797 179.764 176.870 0.161 0.000 1.079 179 L CA 1.389 56.340 54.840 0.186 0.000 0.752 179 L CB -0.348 41.891 42.059 0.301 0.000 0.906 179 L HN 0.370 nan 8.230 nan 0.000 0.436 180 A N -0.492 122.331 122.820 0.006 0.000 1.933 180 A HA -0.240 4.080 4.320 0.000 0.000 0.218 180 A C 1.870 179.502 177.584 0.079 0.000 1.175 180 A CA 1.908 53.855 52.037 -0.149 0.000 0.628 180 A CB -0.667 17.958 19.000 -0.624 0.000 0.814 180 A HN 0.487 nan 8.150 nan 0.000 0.444 181 D N -1.119 119.303 120.400 0.037 0.000 2.117 181 D HA -0.137 4.504 4.640 0.000 0.000 0.197 181 D C 1.602 177.961 176.300 0.098 0.000 0.987 181 D CA 1.249 55.286 54.000 0.062 0.000 0.829 181 D CB -0.407 40.416 40.800 0.038 0.000 0.961 181 D HN 0.477 nan 8.370 nan 0.000 0.460 182 F N 1.098 121.063 119.950 0.025 0.000 2.134 182 F HA -0.094 4.433 4.527 0.000 0.000 0.299 182 F C 2.192 177.985 175.800 -0.011 0.000 1.097 182 F CA 1.097 59.104 58.000 0.013 0.000 1.264 182 F CB -0.154 38.870 39.000 0.039 0.000 1.001 182 F HN -0.119 nan 8.300 nan 0.000 0.479 183 I N 0.016 120.662 120.570 0.126 0.000 2.226 183 I HA -0.284 3.887 4.170 0.000 0.000 0.245 183 I C 2.533 178.637 176.117 -0.021 0.000 1.100 183 I CA 1.230 62.545 61.300 0.024 0.000 1.374 183 I CB -0.504 37.576 38.000 0.134 0.000 1.057 183 I HN 0.084 nan 8.210 nan 0.000 0.413 184 R N 0.670 121.229 120.500 0.098 0.000 2.105 184 R HA -0.160 4.180 4.340 0.000 0.000 0.239 184 R C 1.870 178.134 176.300 -0.061 0.000 1.135 184 R CA 1.424 57.552 56.100 0.045 0.000 0.967 184 R CB -0.352 30.018 30.300 0.118 0.000 0.861 184 R HN 0.398 nan 8.270 nan 0.000 0.442 185 N N 0.406 119.028 118.700 -0.130 0.000 2.457 185 N HA -0.039 4.701 4.740 0.000 0.000 0.180 185 N C -0.274 175.098 175.510 -0.230 0.000 1.050 185 N CA 0.705 53.651 53.050 -0.173 0.000 0.906 185 N CB 0.121 38.489 38.487 -0.199 0.000 0.968 185 N HN 0.175 nan 8.380 nan 0.000 0.445 186 N N 0.271 118.791 118.700 -0.300 0.000 2.626 186 N HA 0.030 4.770 4.740 0.000 0.000 0.249 186 N C 0.315 175.760 175.510 -0.108 0.000 1.021 186 N CA 0.070 52.972 53.050 -0.246 0.000 0.886 186 N CB 1.484 39.695 38.487 -0.460 0.000 1.149 186 N HN 0.003 nan 8.380 nan 0.000 0.517 187 S N 0.310 115.992 115.700 -0.029 0.000 2.434 187 S HA -0.336 4.135 4.470 0.000 0.000 0.303 187 S C 1.433 176.046 174.600 0.021 0.000 1.373 187 S CA 2.233 60.427 58.200 -0.010 0.000 1.298 187 S CB -0.849 62.344 63.200 -0.012 0.000 1.581 187 S HN 0.476 nan 8.310 nan 0.000 0.788 188 S N 1.021 116.748 115.700 0.045 0.000 2.456 188 S HA 0.417 4.887 4.470 0.000 0.000 0.224 188 S C 0.751 175.432 174.600 0.134 0.000 1.035 188 S CA 0.300 58.555 58.200 0.092 0.000 0.940 188 S CB -0.104 63.175 63.200 0.132 0.000 0.799 188 S HN 0.619 nan 8.310 nan 0.000 0.508 189 I N 2.806 123.463 120.570 0.144 0.000 2.379 189 I HA 0.133 4.304 4.170 0.000 0.000 0.290 189 I C 0.880 177.094 176.117 0.163 0.000 1.063 189 I CA -0.180 61.245 61.300 0.209 0.000 1.351 189 I CB 0.873 39.013 38.000 0.233 0.000 1.410 189 I HN -0.027 nan 8.210 nan 0.000 0.505 190 K N 4.930 125.447 120.400 0.194 0.000 2.370 190 K HA 0.410 4.731 4.320 0.000 0.000 0.194 190 K C 0.164 176.943 176.600 0.298 0.000 1.070 190 K CA 0.213 56.622 56.287 0.203 0.000 0.998 190 K CB 0.909 33.522 32.500 0.188 0.000 0.911 190 K HN 0.646 nan 8.250 nan 0.000 0.533 191 A N 0.531 123.541 122.820 0.317 0.000 2.515 191 A HA 0.606 4.926 4.320 0.000 0.000 0.298 191 A C -2.021 175.824 177.584 0.435 0.000 1.059 191 A CA -0.636 51.633 52.037 0.387 0.000 0.698 191 A CB 1.255 20.483 19.000 0.380 0.000 1.289 191 A HN 0.134 nan 8.150 nan 0.000 0.404 192 Y N 1.618 122.100 120.300 0.303 0.000 2.361 192 Y HA 0.719 5.269 4.550 0.000 0.000 0.337 192 Y C -1.583 174.527 175.900 0.350 0.000 0.965 192 Y CA -0.947 57.349 58.100 0.327 0.000 1.091 192 Y CB 1.482 40.070 38.460 0.215 0.000 1.182 192 Y HN 0.602 nan 8.280 nan 0.000 0.450 193 L N 6.172 127.218 121.223 -0.294 0.000 2.376 193 L HA 0.554 4.894 4.340 0.000 0.000 0.275 193 L C -0.541 176.114 176.870 -0.358 0.000 0.987 193 L CA -0.780 53.988 54.840 -0.119 0.000 0.828 193 L CB 2.250 44.331 42.059 0.035 0.000 1.249 193 L HN 0.656 nan 8.230 nan 0.000 0.409 194 T N 4.208 118.658 114.554 -0.173 0.000 2.841 194 T HA 0.619 4.970 4.350 0.000 0.000 0.285 194 T C -0.693 174.088 174.700 0.134 0.000 0.991 194 T CA -0.441 61.591 62.100 -0.113 0.000 0.966 194 T CB 0.805 69.580 68.868 -0.155 0.000 0.962 194 T HN 0.251 nan 8.240 nan 0.000 0.438 195 I N 6.034 126.656 120.570 0.085 0.000 2.321 195 I HA 0.457 4.627 4.170 0.000 0.000 0.291 195 I C 0.574 176.757 176.117 0.109 0.000 0.998 195 I CA -0.548 60.841 61.300 0.148 0.000 1.227 195 I CB 0.898 38.959 38.000 0.102 0.000 1.368 195 I HN 0.710 nan 8.210 nan 0.000 0.466 196 H N 3.233 122.396 119.070 0.155 0.000 2.908 196 H HA 0.688 5.244 4.556 0.000 0.000 0.350 196 H C -0.426 175.049 175.328 0.244 0.000 1.217 196 H CA -0.602 55.569 56.048 0.206 0.000 1.168 196 H CB 2.670 32.542 29.762 0.183 0.000 1.891 196 H HN 0.631 nan 8.280 nan 0.000 0.566 197 S N 0.019 115.988 115.700 0.449 0.000 2.618 197 S HA 0.543 5.014 4.470 0.000 0.000 0.277 197 S C -1.402 173.436 174.600 0.396 0.000 1.138 197 S CA -0.857 57.576 58.200 0.389 0.000 0.844 197 S CB 1.903 65.357 63.200 0.424 0.000 1.127 197 S HN 0.613 nan 8.310 nan 0.000 0.474 198 Y N -1.543 118.819 120.300 0.103 0.000 2.650 198 Y HA 0.926 5.476 4.550 0.000 0.000 0.331 198 Y C 0.721 176.576 175.900 -0.074 0.000 1.082 198 Y CA -0.917 57.176 58.100 -0.011 0.000 1.171 198 Y CB 1.357 39.745 38.460 -0.120 0.000 1.326 198 Y HN 0.730 nan 8.280 nan 0.000 0.513 199 S N -1.561 114.135 115.700 -0.007 0.000 4.575 199 S HA -0.106 4.365 4.470 0.000 0.000 0.051 199 S C -0.632 173.824 174.600 -0.239 0.000 0.854 199 S CA 0.056 58.183 58.200 -0.122 0.000 1.004 199 S CB -0.847 62.209 63.200 -0.240 0.000 0.457 199 S HN 0.790 nan 8.310 nan 0.000 0.794 200 Q N 0.302 119.860 119.800 -0.403 0.000 2.455 200 Q HA -0.139 4.201 4.340 0.000 0.000 0.343 200 Q C -0.721 174.679 176.000 -1.001 0.000 1.458 200 Q CA 1.089 56.231 55.803 -1.102 0.000 0.923 200 Q CB -1.181 27.087 28.738 -0.783 0.000 1.149 200 Q HN 0.624 nan 8.270 nan 0.000 0.357 201 M N 0.834 120.090 119.600 -0.573 0.000 2.531 201 M HA 0.605 5.086 4.480 0.000 0.000 0.286 201 M C -0.658 175.661 176.300 0.031 0.000 1.232 201 M CA -0.768 54.445 55.300 -0.145 0.000 0.877 201 M CB 2.196 34.698 32.600 -0.163 0.000 1.726 201 M HN 0.156 nan 8.290 nan 0.000 0.463 202 I N 3.232 123.810 120.570 0.013 0.000 2.355 202 I HA 0.459 4.629 4.170 0.000 0.000 0.288 202 I C -1.036 175.055 176.117 -0.043 0.000 0.999 202 I CA -0.563 60.601 61.300 -0.227 0.000 1.163 202 I CB 1.106 38.843 38.000 -0.439 0.000 1.316 202 I HN 0.473 nan 8.210 nan 0.000 0.454 203 L N 7.020 128.214 121.223 -0.048 0.000 2.334 203 L HA 0.590 4.930 4.340 0.000 0.000 0.272 203 L C -0.733 176.203 176.870 0.110 0.000 1.020 203 L CA -0.895 53.907 54.840 -0.063 0.000 0.812 203 L CB 1.446 43.413 42.059 -0.153 0.000 1.264 203 L HN 0.499 nan 8.230 nan 0.000 0.439 204 Y N 0.256 120.527 120.300 -0.049 0.000 2.669 204 Y HA 0.743 5.294 4.550 0.000 0.000 0.335 204 Y C -2.951 172.749 175.900 -0.334 0.000 1.116 204 Y CA -3.461 54.505 58.100 -0.224 0.000 1.081 204 Y CB 0.118 38.385 38.460 -0.321 0.000 1.297 204 Y HN 0.264 nan 8.280 nan 0.000 0.484 205 P HA 0.105 nan 4.420 nan 0.000 0.268 205 P C -1.448 175.532 177.300 -0.533 0.000 1.208 205 P CA 0.547 63.250 63.100 -0.662 0.000 0.777 205 P CB 0.260 31.128 31.700 -1.387 0.000 0.875 206 Y N -0.405 119.700 120.300 -0.325 0.000 2.528 206 Y HA 0.329 4.880 4.550 0.000 0.000 0.335 206 Y C 1.569 177.257 175.900 -0.352 0.000 1.093 206 Y CA 0.131 57.999 58.100 -0.386 0.000 1.134 206 Y CB 1.702 39.826 38.460 -0.560 0.000 1.253 206 Y HN 0.238 nan 8.280 nan 0.000 0.478 207 S N -0.399 115.247 115.700 -0.091 0.000 2.524 207 S HA -0.049 4.421 4.470 0.000 0.000 0.222 207 S C 1.049 175.625 174.600 -0.040 0.000 1.040 207 S CA -0.085 58.055 58.200 -0.099 0.000 0.915 207 S CB -0.014 63.168 63.200 -0.029 0.000 0.831 207 S HN 0.763 nan 8.310 nan 0.000 0.492 208 Y N 1.103 121.410 120.300 0.012 0.000 2.511 208 Y HA 0.497 5.048 4.550 0.000 0.000 0.279 208 Y C 0.230 176.074 175.900 -0.092 0.000 1.157 208 Y CA -0.300 57.786 58.100 -0.024 0.000 1.300 208 Y CB 0.086 38.568 38.460 0.037 0.000 1.052 208 Y HN 0.018 nan 8.280 nan 0.000 0.529 209 D N -1.366 118.852 120.400 -0.304 0.000 2.609 209 D HA 0.109 4.749 4.640 0.000 0.000 0.239 209 D C -0.977 175.143 176.300 -0.299 0.000 1.229 209 D CA -0.710 53.134 54.000 -0.259 0.000 0.808 209 D CB 1.082 41.686 40.800 -0.326 0.000 1.448 209 D HN 0.024 nan 8.370 nan 0.000 0.433 210 Y N 0.754 121.008 120.300 -0.076 0.000 2.490 210 Y HA 0.039 4.589 4.550 0.000 0.000 0.281 210 Y C 1.150 177.023 175.900 -0.046 0.000 1.174 210 Y CA -0.035 58.033 58.100 -0.053 0.000 1.295 210 Y CB 0.267 38.706 38.460 -0.036 0.000 1.062 210 Y HN 0.127 nan 8.280 nan 0.000 0.522 211 K N 0.928 121.347 120.400 0.031 0.000 2.380 211 K HA 0.167 4.487 4.320 0.000 0.000 0.267 211 K C -0.629 176.031 176.600 0.100 0.000 0.990 211 K CA -0.065 56.232 56.287 0.017 0.000 0.946 211 K CB 0.667 33.107 32.500 -0.100 0.000 0.937 211 K HN 0.129 nan 8.250 nan 0.000 0.491 212 L N 2.741 124.034 121.223 0.116 0.000 2.343 212 L HA 0.395 4.735 4.340 0.000 0.000 0.275 212 L C -1.814 175.169 176.870 0.189 0.000 1.056 212 L CA -2.610 52.315 54.840 0.140 0.000 0.804 212 L CB 1.211 43.329 42.059 0.098 0.000 1.203 212 L HN 0.705 nan 8.230 nan 0.000 0.440 213 P HA 0.040 nan 4.420 nan 0.000 0.272 213 P C -0.210 177.143 177.300 0.088 0.000 1.223 213 P CA -0.383 62.736 63.100 0.032 0.000 0.784 213 P CB 0.720 32.110 31.700 -0.516 0.000 0.923 214 E N 1.448 121.745 120.200 0.162 0.000 2.204 214 E HA -0.233 4.117 4.350 0.000 0.000 0.195 214 E C 0.798 177.435 176.600 0.061 0.000 0.990 214 E CA 1.618 58.082 56.400 0.106 0.000 0.821 214 E CB -1.152 28.610 29.700 0.103 0.000 0.750 214 E HN 0.654 nan 8.360 nan 0.000 0.477 215 N N -0.144 118.584 118.700 0.047 0.000 2.376 215 N HA 0.070 4.810 4.740 0.000 0.000 0.249 215 N C 0.818 176.275 175.510 -0.089 0.000 1.140 215 N CA -0.006 53.037 53.050 -0.011 0.000 0.870 215 N CB 0.103 38.573 38.487 -0.027 0.000 1.124 215 N HN 0.032 nan 8.380 nan 0.000 0.505 216 N N 1.724 120.387 118.700 -0.061 0.000 2.094 216 N HA -0.249 4.491 4.740 0.000 0.000 0.191 216 N C 1.804 177.262 175.510 -0.088 0.000 1.023 216 N CA 1.934 54.942 53.050 -0.070 0.000 0.857 216 N CB -0.158 38.365 38.487 0.061 0.000 1.013 216 N HN 0.478 nan 8.380 nan 0.000 0.426 217 A N 0.261 123.066 122.820 -0.024 0.000 1.902 217 A HA -0.160 4.160 4.320 0.000 0.000 0.217 217 A C 2.167 179.727 177.584 -0.041 0.000 1.181 217 A CA 1.671 53.705 52.037 -0.004 0.000 0.623 217 A CB -0.864 18.149 19.000 0.023 0.000 0.818 217 A HN 0.606 nan 8.150 nan 0.000 0.443 218 E N -0.115 120.058 120.200 -0.045 0.000 2.077 218 E HA -0.154 4.197 4.350 0.000 0.000 0.193 218 E C 1.938 178.460 176.600 -0.129 0.000 0.989 218 E CA 1.090 57.469 56.400 -0.035 0.000 0.800 218 E CB -0.191 29.542 29.700 0.054 0.000 0.746 218 E HN 0.637 nan 8.360 nan 0.000 0.452 219 L N 1.048 122.120 121.223 -0.251 0.000 2.093 219 L HA -0.161 4.179 4.340 0.000 0.000 0.208 219 L C 2.696 179.320 176.870 -0.410 0.000 1.085 219 L CA 0.915 55.504 54.840 -0.417 0.000 0.755 219 L CB -0.648 40.808 42.059 -1.006 0.000 0.904 219 L HN 0.284 nan 8.230 nan 0.000 0.435 220 N N 0.468 118.964 118.700 -0.339 0.000 2.120 220 N HA -0.187 4.553 4.740 0.000 0.000 0.188 220 N C 1.537 176.994 175.510 -0.088 0.000 1.024 220 N CA 1.319 54.371 53.050 0.005 0.000 0.852 220 N CB 0.017 38.608 38.487 0.174 0.000 1.003 220 N HN 0.337 nan 8.380 nan 0.000 0.424 221 N N 1.237 119.874 118.700 -0.105 0.000 2.188 221 N HA -0.129 4.612 4.740 0.000 0.000 0.184 221 N C 1.722 177.100 175.510 -0.219 0.000 1.018 221 N CA 0.409 53.383 53.050 -0.126 0.000 0.858 221 N CB -0.493 37.956 38.487 -0.064 0.000 0.989 221 N HN 0.262 nan 8.380 nan 0.000 0.426 222 L N 1.066 122.132 121.223 -0.263 0.000 2.056 222 L HA 0.068 4.408 4.340 0.000 0.000 0.207 222 L C 2.055 178.705 176.870 -0.366 0.000 1.078 222 L CA 1.406 56.045 54.840 -0.334 0.000 0.749 222 L CB -0.992 40.809 42.059 -0.430 0.000 0.901 222 L HN 0.104 nan 8.230 nan 0.000 0.433 223 A N -0.363 122.236 122.820 -0.368 0.000 1.902 223 A HA -0.274 4.046 4.320 0.000 0.000 0.217 223 A C 2.451 179.578 177.584 -0.762 0.000 1.181 223 A CA 1.994 53.733 52.037 -0.498 0.000 0.623 223 A CB -0.650 18.223 19.000 -0.212 0.000 0.818 223 A HN 0.534 nan 8.150 nan 0.000 0.443 224 K N -0.250 119.583 120.400 -0.945 0.000 2.057 224 K HA -0.076 4.245 4.320 0.000 0.000 0.207 224 K C 2.067 178.360 176.600 -0.513 0.000 1.049 224 K CA 1.344 57.058 56.287 -0.956 0.000 0.931 224 K CB -0.346 31.813 32.500 -0.569 0.000 0.714 224 K HN 0.338 nan 8.250 nan 0.000 0.440 225 A N 0.841 123.390 122.820 -0.450 0.000 1.930 225 A HA -0.004 4.316 4.320 0.000 0.000 0.217 225 A C 2.296 179.411 177.584 -0.781 0.000 1.175 225 A CA 1.569 53.301 52.037 -0.508 0.000 0.627 225 A CB -0.666 18.101 19.000 -0.387 0.000 0.815 225 A HN 0.489 nan 8.150 nan 0.000 0.443 226 A N 0.040 122.442 122.820 -0.696 0.000 1.898 226 A HA 0.024 4.345 4.320 0.000 0.000 0.216 226 A C 2.292 179.623 177.584 -0.423 0.000 1.181 226 A CA 1.967 53.653 52.037 -0.585 0.000 0.620 226 A CB -1.153 17.619 19.000 -0.381 0.000 0.819 226 A HN 1.112 nan 8.150 nan 0.000 0.442 227 V N -1.485 118.205 119.914 -0.375 0.000 2.515 227 V HA -0.173 3.947 4.120 0.000 0.000 0.250 227 V C 2.167 178.143 176.094 -0.198 0.000 1.058 227 V CA 2.373 64.522 62.300 -0.250 0.000 1.064 227 V CB -0.880 30.903 31.823 -0.066 0.000 0.675 227 V HN 0.559 nan 8.190 nan 0.000 0.461 228 K N 0.772 121.034 120.400 -0.230 0.000 2.026 228 K HA -0.269 4.051 4.320 0.000 0.000 0.208 228 K C 2.283 178.773 176.600 -0.183 0.000 1.048 228 K CA 2.045 58.229 56.287 -0.172 0.000 0.929 228 K CB -0.212 32.179 32.500 -0.182 0.000 0.713 228 K HN 0.570 nan 8.250 nan 0.000 0.439 229 E N 1.114 121.149 120.200 -0.274 0.000 2.077 229 E HA -0.199 4.151 4.350 0.000 0.000 0.193 229 E C 1.973 178.481 176.600 -0.154 0.000 0.989 229 E CA 1.180 57.454 56.400 -0.210 0.000 0.800 229 E CB -0.288 29.248 29.700 -0.273 0.000 0.746 229 E HN 0.405 nan 8.360 nan 0.000 0.452 230 L N -0.272 120.837 121.223 -0.190 0.000 2.046 230 L HA -0.116 4.224 4.340 0.000 0.000 0.208 230 L C 2.207 179.005 176.870 -0.119 0.000 1.077 230 L CA 1.699 56.431 54.840 -0.181 0.000 0.747 230 L CB -0.389 41.472 42.059 -0.330 0.000 0.896 230 L HN 0.271 nan 8.230 nan 0.000 0.432 231 A N -0.881 121.883 122.820 -0.093 0.000 2.121 231 A HA -0.162 4.158 4.320 0.000 0.000 0.218 231 A C 2.252 179.807 177.584 -0.048 0.000 1.154 231 A CA 1.547 53.564 52.037 -0.033 0.000 0.679 231 A CB -1.026 17.968 19.000 -0.010 0.000 0.795 231 A HN 0.643 nan 8.150 nan 0.000 0.458 232 T N -2.514 111.991 114.554 -0.081 0.000 2.929 232 T HA -0.089 4.261 4.350 0.000 0.000 0.271 232 T C 1.613 176.230 174.700 -0.137 0.000 1.085 232 T CA 1.441 63.490 62.100 -0.085 0.000 1.125 232 T CB -0.247 68.574 68.868 -0.079 0.000 0.874 232 T HN 0.162 nan 8.240 nan 0.000 0.494 233 L N -0.711 120.379 121.223 -0.222 0.000 2.102 233 L HA 0.314 4.655 4.340 0.000 0.000 0.202 233 L C 1.078 177.556 176.870 -0.652 0.000 1.076 233 L CA 1.362 55.899 54.840 -0.505 0.000 0.761 233 L CB -0.215 41.453 42.059 -0.651 0.000 0.921 233 L HN 0.314 nan 8.230 nan 0.000 0.444 234 Y N -1.566 118.740 120.300 0.010 0.000 2.728 234 Y HA 0.491 5.041 4.550 0.000 0.000 0.256 234 Y C 1.453 177.367 175.900 0.022 0.000 1.112 234 Y CA -0.261 57.849 58.100 0.017 0.000 1.240 234 Y CB 0.188 38.658 38.460 0.018 0.000 1.337 234 Y HN 0.088 nan 8.280 nan 0.000 0.559 235 G N 0.576 109.443 108.800 0.111 0.000 2.159 235 G HA2 -0.289 3.671 3.960 0.000 0.000 0.256 235 G HA3 -0.289 3.671 3.960 0.000 0.000 0.256 235 G C 0.233 175.195 174.900 0.104 0.000 0.977 235 G CA 0.398 45.549 45.100 0.085 0.000 0.652 235 G HN 0.234 nan 8.290 nan 0.000 0.531 236 T N 1.546 116.185 114.554 0.142 0.000 2.888 236 T HA 0.384 4.735 4.350 0.000 0.000 0.301 236 T C 0.526 175.340 174.700 0.191 0.000 1.001 236 T CA 0.430 62.634 62.100 0.173 0.000 1.147 236 T CB 0.917 69.926 68.868 0.234 0.000 0.931 236 T HN 0.344 nan 8.240 nan 0.000 0.541 237 K N 2.972 123.480 120.400 0.180 0.000 2.240 237 K HA 0.344 4.664 4.320 0.000 0.000 0.271 237 K C -1.083 175.662 176.600 0.240 0.000 1.018 237 K CA -0.549 55.840 56.287 0.171 0.000 0.874 237 K CB 0.917 33.469 32.500 0.087 0.000 1.098 237 K HN 0.488 nan 8.250 nan 0.000 0.458 238 Y N 0.854 121.168 120.300 0.024 0.000 2.420 238 Y HA 0.195 4.745 4.550 0.000 0.000 0.334 238 Y C 0.980 176.908 175.900 0.046 0.000 1.094 238 Y CA -0.653 57.462 58.100 0.024 0.000 1.126 238 Y CB 1.802 40.270 38.460 0.013 0.000 1.217 238 Y HN 0.612 nan 8.280 nan 0.000 0.462 239 T N -0.049 114.562 114.554 0.095 0.000 2.937 239 T HA 0.795 5.145 4.350 0.000 0.000 0.283 239 T C -1.237 173.508 174.700 0.076 0.000 1.012 239 T CA -0.616 61.484 62.100 0.001 0.000 0.997 239 T CB 1.712 70.493 68.868 -0.145 0.000 1.136 239 T HN 0.562 nan 8.240 nan 0.000 0.551 240 Y N -2.831 117.444 120.300 -0.042 0.000 2.656 240 Y HA 0.781 5.331 4.550 0.000 0.000 0.334 240 Y C -0.308 175.552 175.900 -0.067 0.000 1.179 240 Y CA -0.821 57.251 58.100 -0.046 0.000 1.050 240 Y CB 1.031 39.489 38.460 -0.002 0.000 1.308 240 Y HN 1.262 nan 8.280 nan 0.000 0.456 241 G N 0.166 108.972 108.800 0.011 0.000 2.359 241 G HA2 0.383 4.343 3.960 0.000 0.000 0.293 241 G HA3 0.383 4.343 3.960 0.000 0.000 0.293 241 G C -3.597 170.829 174.900 -0.790 0.000 1.300 241 G CA -1.225 43.723 45.100 -0.253 0.000 0.888 241 G HN 0.488 nan 8.290 nan 0.000 0.541 242 P HA 0.223 nan 4.420 nan 0.000 0.268 242 P C 1.249 178.276 177.300 -0.456 0.000 1.205 242 P CA 0.748 63.377 63.100 -0.786 0.000 0.771 242 P CB 0.886 32.340 31.700 -0.409 0.000 0.858 243 G N 2.647 111.210 108.800 -0.395 0.000 2.446 243 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 243 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 243 G C 1.517 176.254 174.900 -0.272 0.000 1.168 243 G CA 0.989 45.908 45.100 -0.302 0.000 0.771 243 G HN 0.549 nan 8.290 nan 0.000 0.551 244 A N -0.338 122.313 122.820 -0.281 0.000 1.877 244 A HA -0.058 4.262 4.320 0.000 0.000 0.216 244 A C 2.513 180.004 177.584 -0.156 0.000 1.186 244 A CA 2.620 54.451 52.037 -0.344 0.000 0.620 244 A CB -1.013 17.527 19.000 -0.768 0.000 0.822 244 A HN 0.396 nan 8.150 nan 0.000 0.443 245 T N -1.811 112.716 114.554 -0.046 0.000 3.014 245 T HA -0.037 4.313 4.350 0.000 0.000 0.263 245 T C 1.759 176.439 174.700 -0.034 0.000 1.078 245 T CA 1.946 64.111 62.100 0.108 0.000 1.135 245 T CB -0.329 68.606 68.868 0.113 0.000 0.895 245 T HN 0.470 nan 8.240 nan 0.000 0.480 246 T N 0.908 115.380 114.554 -0.137 0.000 2.978 246 T HA 0.320 4.670 4.350 0.000 0.000 0.262 246 T C 1.490 176.071 174.700 -0.198 0.000 1.063 246 T CA 0.607 62.602 62.100 -0.175 0.000 1.140 246 T CB 0.194 68.926 68.868 -0.226 0.000 0.886 246 T HN 0.353 nan 8.240 nan 0.000 0.470 247 I N -1.409 119.005 120.570 -0.260 0.000 4.021 247 I HA 0.307 4.477 4.170 0.000 0.000 0.245 247 I C -0.625 175.326 176.117 -0.276 0.000 1.093 247 I CA -0.422 60.647 61.300 -0.385 0.000 1.702 247 I CB 0.898 38.478 38.000 -0.700 0.000 1.597 247 I HN 0.163 nan 8.210 nan 0.000 0.443 248 Y N -1.117 119.136 120.300 -0.077 0.000 2.702 248 Y HA 0.572 5.122 4.550 0.000 0.000 0.336 248 Y C -3.246 172.592 175.900 -0.103 0.000 1.203 248 Y CA -3.531 54.535 58.100 -0.057 0.000 1.072 248 Y CB -0.847 37.589 38.460 -0.040 0.000 1.327 248 Y HN -0.131 nan 8.280 nan 0.000 0.456 249 P HA 0.464 nan 4.420 nan 0.000 0.268 249 P C -0.849 176.544 177.300 0.154 0.000 1.205 249 P CA 0.513 63.618 63.100 0.010 0.000 0.771 249 P CB 0.731 32.407 31.700 -0.040 0.000 0.858 250 A N 2.258 125.142 122.820 0.107 0.000 2.771 250 A HA 0.597 4.917 4.320 0.000 0.000 0.301 250 A C -0.139 177.528 177.584 0.138 0.000 1.194 250 A CA -0.410 51.715 52.037 0.146 0.000 0.837 250 A CB 0.126 19.272 19.000 0.243 0.000 1.438 250 A HN 0.527 nan 8.150 nan 0.000 0.436 251 A N 0.482 123.369 122.820 0.111 0.000 2.366 251 A HA 0.635 4.955 4.320 0.000 0.000 0.249 251 A C 1.531 179.205 177.584 0.150 0.000 1.084 251 A CA 0.719 52.845 52.037 0.148 0.000 0.794 251 A CB -0.015 19.009 19.000 0.040 0.000 1.034 251 A HN 2.672 nan 8.150 nan 0.000 0.491 252 G N 0.091 109.023 108.800 0.219 0.000 2.136 252 G HA2 0.076 4.036 3.960 0.000 0.000 0.242 252 G HA3 0.076 4.036 3.960 0.000 0.000 0.242 252 G C 0.697 175.836 174.900 0.398 0.000 0.989 252 G CA 0.489 45.788 45.100 0.330 0.000 0.682 252 G HN 1.856 nan 8.290 nan 0.000 0.522 253 G N -0.134 108.857 108.800 0.320 0.000 2.444 253 G HA2 0.595 4.556 3.960 0.000 0.000 0.268 253 G HA3 0.595 4.556 3.960 0.000 0.000 0.268 253 G C 1.195 176.159 174.900 0.107 0.000 1.203 253 G CA 0.857 46.093 45.100 0.228 0.000 0.835 253 G HN 1.234 nan 8.290 nan 0.000 0.543 254 S N 0.574 116.143 115.700 -0.218 0.000 2.402 254 S HA -0.154 4.316 4.470 0.000 0.000 0.229 254 S C 1.716 176.157 174.600 -0.264 0.000 1.021 254 S CA 1.591 59.393 58.200 -0.664 0.000 0.974 254 S CB -0.159 62.508 63.200 -0.889 0.000 0.800 254 S HN 0.694 nan 8.310 nan 0.000 0.484 255 D N 1.932 122.331 120.400 -0.001 0.000 2.117 255 D HA -0.138 4.502 4.640 0.000 0.000 0.198 255 D C 1.186 177.526 176.300 0.066 0.000 0.982 255 D CA 1.291 55.366 54.000 0.126 0.000 0.828 255 D CB -0.877 40.029 40.800 0.176 0.000 0.967 255 D HN 0.261 nan 8.370 nan 0.000 0.464 256 D N -0.168 120.307 120.400 0.126 0.000 2.117 256 D HA -0.110 4.530 4.640 0.000 0.000 0.197 256 D C 1.674 178.172 176.300 0.331 0.000 0.987 256 D CA 0.675 54.828 54.000 0.254 0.000 0.829 256 D CB -0.662 40.436 40.800 0.497 0.000 0.961 256 D HN 0.377 nan 8.370 nan 0.000 0.460 257 W N 2.005 123.368 121.300 0.105 0.000 2.355 257 W HA -0.116 4.545 4.660 0.000 0.000 0.309 257 W C 2.352 178.859 176.519 -0.020 0.000 1.206 257 W CA 2.286 59.677 57.345 0.077 0.000 1.284 257 W CB -0.423 29.086 29.460 0.081 0.000 1.145 257 W HN -0.044 nan 8.180 nan 0.000 0.502 258 A N -0.662 122.008 122.820 -0.250 0.000 1.902 258 A HA -0.265 4.055 4.320 0.000 0.000 0.217 258 A C 1.912 179.293 177.584 -0.339 0.000 1.181 258 A CA 1.778 53.511 52.037 -0.506 0.000 0.623 258 A CB -1.636 17.014 19.000 -0.584 0.000 0.818 258 A HN 0.574 nan 8.150 nan 0.000 0.443 259 Y N 0.944 121.095 120.300 -0.248 0.000 2.181 259 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 259 Y C 1.710 177.506 175.900 -0.175 0.000 1.146 259 Y CA 2.066 60.043 58.100 -0.205 0.000 1.164 259 Y CB -0.142 38.183 38.460 -0.225 0.000 0.982 259 Y HN 0.329 nan 8.280 nan 0.000 0.515 260 D N -0.423 119.950 120.400 -0.045 0.000 2.310 260 D HA -0.138 4.503 4.640 0.000 0.000 0.212 260 D C 1.715 177.846 176.300 -0.281 0.000 0.965 260 D CA 0.850 54.815 54.000 -0.059 0.000 0.879 260 D CB -0.100 40.769 40.800 0.115 0.000 0.921 260 D HN 0.463 nan 8.370 nan 0.000 0.510 261 Q N -0.800 118.708 119.800 -0.485 0.000 2.451 261 Q HA 0.140 4.480 4.340 0.000 0.000 0.206 261 Q C 1.280 177.063 176.000 -0.362 0.000 0.947 261 Q CA 0.739 56.242 55.803 -0.501 0.000 0.937 261 Q CB 0.961 29.224 28.738 -0.793 0.000 1.025 261 Q HN 0.364 nan 8.270 nan 0.000 0.511 262 G N 0.805 109.372 108.800 -0.388 0.000 2.192 262 G HA2 -0.195 3.765 3.960 0.000 0.000 0.193 262 G HA3 -0.195 3.765 3.960 0.000 0.000 0.193 262 G C 0.113 174.817 174.900 -0.326 0.000 0.999 262 G CA -0.429 44.462 45.100 -0.348 0.000 0.659 262 G HN 0.277 nan 8.290 nan 0.000 0.503 263 I N 1.738 122.120 120.570 -0.312 0.000 2.347 263 I HA 0.211 4.381 4.170 0.000 0.000 0.294 263 I C 1.490 177.472 176.117 -0.226 0.000 1.090 263 I CA -0.539 60.656 61.300 -0.175 0.000 1.314 263 I CB 1.054 39.016 38.000 -0.065 0.000 1.423 263 I HN -0.140 nan 8.210 nan 0.000 0.503 264 K N 4.710 124.936 120.400 -0.291 0.000 2.296 264 K HA 0.001 4.321 4.320 0.000 0.000 0.200 264 K C -0.300 176.016 176.600 -0.473 0.000 1.048 264 K CA 0.924 56.934 56.287 -0.460 0.000 0.966 264 K CB -0.023 32.110 32.500 -0.612 0.000 0.754 264 K HN 0.413 nan 8.250 nan 0.000 0.466 265 Y N 0.107 120.439 120.300 0.054 0.000 2.587 265 Y HA 0.280 4.831 4.550 0.000 0.000 0.328 265 Y C -0.039 175.836 175.900 -0.042 0.000 0.980 265 Y CA -0.734 57.356 58.100 -0.017 0.000 1.272 265 Y CB 1.428 39.995 38.460 0.178 0.000 1.094 265 Y HN -0.280 nan 8.280 nan 0.000 0.503 266 S N 4.464 120.027 115.700 -0.229 0.000 2.647 266 S HA 0.794 5.264 4.470 0.000 0.000 0.300 266 S C -1.429 172.978 174.600 -0.321 0.000 1.129 266 S CA -0.411 57.772 58.200 -0.028 0.000 1.029 266 S CB 0.140 63.407 63.200 0.112 0.000 1.007 266 S HN 0.347 nan 8.310 nan 0.000 0.484 267 F N 1.797 121.898 119.950 0.252 0.000 2.569 267 F HA 0.448 4.975 4.527 0.000 0.000 0.312 267 F C 0.433 176.335 175.800 0.170 0.000 1.109 267 F CA -0.615 57.489 58.000 0.172 0.000 0.919 267 F CB 2.423 41.529 39.000 0.176 0.000 1.211 267 F HN 0.288 nan 8.300 nan 0.000 0.446 268 T N 3.434 118.145 114.554 0.261 0.000 2.767 268 T HA 0.496 4.846 4.350 0.000 0.000 0.284 268 T C -0.856 173.936 174.700 0.153 0.000 0.973 268 T CA -0.294 61.919 62.100 0.189 0.000 0.996 268 T CB 0.223 69.093 68.868 0.002 0.000 0.927 268 T HN 0.145 nan 8.240 nan 0.000 0.456 269 F N 2.479 122.493 119.950 0.106 0.000 2.408 269 F HA 0.372 4.899 4.527 0.000 0.000 0.344 269 F C 0.940 176.813 175.800 0.121 0.000 1.112 269 F CA -0.912 57.153 58.000 0.107 0.000 1.096 269 F CB 1.153 40.179 39.000 0.043 0.000 1.129 269 F HN 0.332 nan 8.300 nan 0.000 0.486 270 E N 5.097 125.422 120.200 0.209 0.000 2.114 270 E HA 0.345 4.695 4.350 0.000 0.000 0.266 270 E C -0.212 176.460 176.600 0.119 0.000 0.896 270 E CA -0.250 56.228 56.400 0.131 0.000 0.750 270 E CB 1.602 31.279 29.700 -0.039 0.000 1.121 270 E HN 0.534 nan 8.360 nan 0.000 0.413 271 L N 1.480 122.826 121.223 0.205 0.000 2.744 271 L HA 0.416 4.757 4.340 0.000 0.000 0.218 271 L C 1.260 178.210 176.870 0.133 0.000 1.190 271 L CA -0.880 54.093 54.840 0.222 0.000 0.869 271 L CB 0.230 42.418 42.059 0.214 0.000 1.652 271 L HN 0.249 nan 8.230 nan 0.000 0.519 272 R N 0.410 121.002 120.500 0.154 0.000 2.811 272 R HA 0.000 4.340 4.340 0.000 0.000 0.265 272 R C -0.672 175.705 176.300 0.129 0.000 1.026 272 R CA -0.178 55.989 56.100 0.110 0.000 1.142 272 R CB 0.209 30.576 30.300 0.111 0.000 1.027 272 R HN 0.623 nan 8.270 nan 0.000 0.465 273 D N 0.665 121.097 120.400 0.053 0.000 2.424 273 D HA 0.111 4.751 4.640 0.000 0.000 0.239 273 D C 0.071 176.401 176.300 0.049 0.000 1.246 273 D CA -0.275 53.741 54.000 0.025 0.000 1.129 273 D CB 0.266 41.073 40.800 0.012 0.000 1.199 273 D HN 0.257 nan 8.370 nan 0.000 0.584 274 K N -1.451 118.949 120.400 0.000 0.000 2.414 274 K HA 0.448 4.768 4.320 0.000 0.000 0.204 274 K C 0.310 176.927 176.600 0.029 0.000 1.026 274 K CA 0.234 56.554 56.287 0.055 0.000 1.108 274 K CB 1.334 33.830 32.500 -0.006 0.000 0.855 274 K HN 0.623 nan 8.250 nan 0.000 0.517 275 G N 1.338 110.009 108.800 -0.215 0.000 2.485 275 G HA2 -0.219 3.741 3.960 0.000 0.000 0.181 275 G HA3 -0.219 3.741 3.960 0.000 0.000 0.181 275 G C 0.826 175.517 174.900 -0.349 0.000 0.999 275 G CA -0.007 44.885 45.100 -0.347 0.000 0.721 275 G HN 0.211 nan 8.290 nan 0.000 0.486 276 R N -0.452 119.871 120.500 -0.294 0.000 2.083 276 R HA -0.025 4.316 4.340 0.000 0.000 0.237 276 R C 1.925 177.895 176.300 -0.551 0.000 1.137 276 R CA 2.300 58.164 56.100 -0.393 0.000 0.951 276 R CB -0.214 29.852 30.300 -0.391 0.000 0.851 276 R HN 0.521 nan 8.270 nan 0.000 0.434 277 Y N -1.266 118.886 120.300 -0.247 0.000 2.483 277 Y HA 0.274 4.824 4.550 0.000 0.000 0.258 277 Y C 1.515 177.187 175.900 -0.380 0.000 1.083 277 Y CA 0.189 58.149 58.100 -0.233 0.000 1.283 277 Y CB 0.753 39.124 38.460 -0.149 0.000 1.178 277 Y HN 0.431 nan 8.280 nan 0.000 0.515 278 G N 1.202 109.660 108.800 -0.570 0.000 2.591 278 G HA2 -0.392 3.568 3.960 0.000 0.000 0.298 278 G HA3 -0.392 3.568 3.960 0.000 0.000 0.298 278 G C 0.617 175.121 174.900 -0.661 0.000 1.195 278 G CA 0.716 45.034 45.100 -1.304 0.000 0.989 278 G HN 0.197 nan 8.290 nan 0.000 0.551 279 F N 0.655 120.522 119.950 -0.139 0.000 2.365 279 F HA 0.235 4.762 4.527 0.000 0.000 0.300 279 F C 2.152 177.868 175.800 -0.140 0.000 1.090 279 F CA 0.763 58.760 58.000 -0.005 0.000 1.408 279 F CB 0.002 39.009 39.000 0.013 0.000 1.060 279 F HN 0.144 nan 8.300 nan 0.000 0.534 280 I N 1.862 122.430 120.570 -0.004 0.000 3.184 280 I HA 0.096 4.266 4.170 0.000 0.000 0.311 280 I C -0.012 176.094 176.117 -0.019 0.000 1.243 280 I CA -0.572 60.679 61.300 -0.082 0.000 1.393 280 I CB -1.384 36.575 38.000 -0.069 0.000 1.471 280 I HN -0.068 nan 8.210 nan 0.000 0.540 281 L N 5.107 126.343 121.223 0.021 0.000 2.462 281 L HA 0.269 4.609 4.340 0.000 0.000 0.272 281 L C -2.040 174.854 176.870 0.039 0.000 1.166 281 L CA -0.835 54.018 54.840 0.022 0.000 0.880 281 L CB 0.051 42.191 42.059 0.135 0.000 1.142 281 L HN 0.083 nan 8.230 nan 0.000 0.473 282 P HA 0.030 nan 4.420 nan 0.000 0.266 282 P C 0.087 177.363 177.300 -0.039 0.000 1.195 282 P CA 0.024 63.019 63.100 -0.174 0.000 0.768 282 P CB 0.462 31.917 31.700 -0.407 0.000 0.838 283 E N 1.023 121.204 120.200 -0.033 0.000 2.209 283 E HA -0.177 4.173 4.350 0.000 0.000 0.196 283 E C 1.617 178.134 176.600 -0.138 0.000 0.993 283 E CA 1.538 57.825 56.400 -0.189 0.000 0.819 283 E CB -0.211 29.376 29.700 -0.189 0.000 0.745 283 E HN 0.538 nan 8.360 nan 0.000 0.477 284 S N 0.405 116.041 115.700 -0.107 0.000 2.507 284 S HA -0.151 4.319 4.470 0.000 0.000 0.235 284 S C 1.679 176.217 174.600 -0.104 0.000 0.988 284 S CA 0.754 58.898 58.200 -0.093 0.000 0.944 284 S CB 0.015 63.162 63.200 -0.089 0.000 0.762 284 S HN 0.251 nan 8.310 nan 0.000 0.526 285 Q N -0.139 119.596 119.800 -0.109 0.000 2.282 285 Q HA 0.368 4.708 4.340 0.000 0.000 0.206 285 Q C 1.580 177.524 176.000 -0.093 0.000 0.878 285 Q CA -0.085 55.655 55.803 -0.104 0.000 0.944 285 Q CB -0.048 28.640 28.738 -0.083 0.000 1.100 285 Q HN 0.592 nan 8.270 nan 0.000 0.509 286 I N 1.087 121.601 120.570 -0.093 0.000 2.127 286 I HA -0.350 3.820 4.170 0.000 0.000 0.241 286 I C 2.723 178.694 176.117 -0.244 0.000 1.075 286 I CA 1.395 62.639 61.300 -0.094 0.000 1.334 286 I CB -0.347 37.591 38.000 -0.104 0.000 1.040 286 I HN 0.327 nan 8.210 nan 0.000 0.405 287 Q N 1.543 121.196 119.800 -0.244 0.000 2.030 287 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 287 Q C 2.278 178.032 176.000 -0.410 0.000 0.986 287 Q CA 2.474 58.017 55.803 -0.433 0.000 0.843 287 Q CB -0.161 28.555 28.738 -0.038 0.000 0.904 287 Q HN 0.535 nan 8.270 nan 0.000 0.420 288 A N 0.092 122.766 122.820 -0.243 0.000 1.930 288 A HA -0.118 4.202 4.320 0.000 0.000 0.217 288 A C 2.285 179.830 177.584 -0.064 0.000 1.175 288 A CA 1.847 53.758 52.037 -0.210 0.000 0.627 288 A CB -0.858 17.803 19.000 -0.565 0.000 0.815 288 A HN 0.527 nan 8.150 nan 0.000 0.443 289 T N -0.710 113.779 114.554 -0.108 0.000 2.708 289 T HA -0.189 4.161 4.350 0.000 0.000 0.266 289 T C 1.922 176.581 174.700 -0.068 0.000 1.037 289 T CA 1.681 63.767 62.100 -0.023 0.000 1.146 289 T CB -0.639 68.241 68.868 0.019 0.000 0.865 289 T HN 0.572 nan 8.240 nan 0.000 0.435 290 C N 1.369 120.524 119.300 -0.240 0.000 2.446 290 C HA -0.012 4.448 4.460 0.000 0.000 0.277 290 C C 2.772 177.627 174.990 -0.225 0.000 1.275 290 C CA 0.332 59.188 59.018 -0.271 0.000 1.727 290 C CB -0.981 26.172 27.740 -0.978 0.000 2.010 290 C HN 0.626 nan 8.230 nan 0.000 0.486 291 E N 0.971 121.000 120.200 -0.286 0.000 2.051 291 E HA -0.229 4.122 4.350 0.000 0.000 0.192 291 E C 2.224 178.877 176.600 0.088 0.000 0.991 291 E CA 1.565 57.986 56.400 0.036 0.000 0.799 291 E CB -0.309 29.484 29.700 0.156 0.000 0.748 291 E HN 0.802 nan 8.360 nan 0.000 0.449 292 E N 0.501 120.751 120.200 0.083 0.000 2.152 292 E HA -0.126 4.224 4.350 0.000 0.000 0.192 292 E C 1.821 178.402 176.600 -0.031 0.000 0.983 292 E CA 1.374 57.790 56.400 0.026 0.000 0.818 292 E CB -0.261 29.491 29.700 0.086 0.000 0.758 292 E HN 0.010 nan 8.360 nan 0.000 0.467 293 T N 1.272 115.794 114.554 -0.054 0.000 2.821 293 T HA -0.086 4.264 4.350 0.000 0.000 0.267 293 T C 1.838 176.516 174.700 -0.037 0.000 1.046 293 T CA 1.335 63.315 62.100 -0.199 0.000 1.139 293 T CB -0.092 68.434 68.868 -0.570 0.000 0.871 293 T HN 0.128 nan 8.240 nan 0.000 0.454 294 M N 0.950 120.696 119.600 0.244 0.000 2.106 294 M HA -0.036 4.444 4.480 0.000 0.000 0.259 294 M C 2.238 178.667 176.300 0.214 0.000 1.068 294 M CA 1.410 56.927 55.300 0.363 0.000 1.100 294 M CB -1.288 31.533 32.600 0.369 0.000 1.351 294 M HN 0.295 nan 8.290 nan 0.000 0.404 295 L N -0.800 120.495 121.223 0.120 0.000 2.093 295 L HA -0.161 4.179 4.340 0.000 0.000 0.208 295 L C 2.691 179.620 176.870 0.098 0.000 1.085 295 L CA 1.115 56.011 54.840 0.095 0.000 0.755 295 L CB -0.954 41.119 42.059 0.022 0.000 0.904 295 L HN 0.264 nan 8.230 nan 0.000 0.435 296 A N 0.301 123.140 122.820 0.032 0.000 1.898 296 A HA -0.144 4.176 4.320 0.000 0.000 0.216 296 A C 2.165 179.820 177.584 0.117 0.000 1.181 296 A CA 1.139 53.202 52.037 0.043 0.000 0.620 296 A CB -0.392 18.632 19.000 0.039 0.000 0.819 296 A HN 0.239 nan 8.150 nan 0.000 0.442 297 I N 0.060 120.661 120.570 0.051 0.000 2.226 297 I HA -0.211 3.959 4.170 0.000 0.000 0.245 297 I C 2.199 178.417 176.117 0.169 0.000 1.100 297 I CA 1.607 62.936 61.300 0.048 0.000 1.374 297 I CB -1.152 36.886 38.000 0.064 0.000 1.057 297 I HN 0.375 nan 8.210 nan 0.000 0.413 298 K N -0.308 120.242 120.400 0.251 0.000 2.097 298 K HA -0.210 4.110 4.320 0.000 0.000 0.205 298 K C 2.219 178.969 176.600 0.250 0.000 1.050 298 K CA 1.201 57.688 56.287 0.335 0.000 0.938 298 K CB -0.309 32.449 32.500 0.430 0.000 0.718 298 K HN 0.216 nan 8.250 nan 0.000 0.442 299 Y N 1.306 121.666 120.300 0.101 0.000 2.145 299 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 299 Y C 2.029 177.952 175.900 0.038 0.000 1.145 299 Y CA 1.164 59.297 58.100 0.056 0.000 1.148 299 Y CB -0.081 38.373 38.460 -0.010 0.000 0.981 299 Y HN -0.249 nan 8.280 nan 0.000 0.507 300 V N -0.604 119.421 119.914 0.185 0.000 2.343 300 V HA -0.325 3.795 4.120 0.000 0.000 0.247 300 V C 2.221 178.331 176.094 0.027 0.000 1.051 300 V CA 2.385 64.737 62.300 0.086 0.000 1.036 300 V CB -1.056 30.813 31.823 0.076 0.000 0.654 300 V HN 0.474 nan 8.190 nan 0.000 0.451 301 T N 0.217 114.753 114.554 -0.030 0.000 2.708 301 T HA -0.218 4.132 4.350 0.000 0.000 0.266 301 T C 1.846 176.353 174.700 -0.322 0.000 1.037 301 T CA 1.969 63.938 62.100 -0.217 0.000 1.146 301 T CB -0.460 68.151 68.868 -0.428 0.000 0.865 301 T HN 0.543 nan 8.240 nan 0.000 0.435 302 N N 0.201 118.767 118.700 -0.223 0.000 2.166 302 N HA -0.133 4.607 4.740 0.000 0.000 0.186 302 N C 1.609 177.108 175.510 -0.018 0.000 1.019 302 N CA 1.164 54.234 53.050 0.034 0.000 0.856 302 N CB -0.376 38.210 38.487 0.165 0.000 0.993 302 N HN 0.512 nan 8.380 nan 0.000 0.426 303 Y N 0.169 120.349 120.300 -0.200 0.000 2.145 303 Y HA -0.127 4.423 4.550 0.000 0.000 0.286 303 Y C 2.093 177.919 175.900 -0.122 0.000 1.145 303 Y CA 1.502 59.501 58.100 -0.167 0.000 1.148 303 Y CB -0.375 37.919 38.460 -0.277 0.000 0.981 303 Y HN -0.056 nan 8.280 nan 0.000 0.507 304 V N 0.631 120.513 119.914 -0.054 0.000 2.407 304 V HA -0.328 3.792 4.120 0.000 0.000 0.248 304 V C 2.443 178.489 176.094 -0.079 0.000 1.055 304 V CA 1.972 64.182 62.300 -0.150 0.000 1.049 304 V CB -0.794 30.978 31.823 -0.085 0.000 0.662 304 V HN 0.521 nan 8.190 nan 0.000 0.455 305 L N 0.265 121.446 121.223 -0.070 0.000 2.083 305 L HA -0.112 4.228 4.340 0.000 0.000 0.209 305 L C 2.217 179.060 176.870 -0.045 0.000 1.083 305 L CA 1.783 56.603 54.840 -0.033 0.000 0.752 305 L CB -0.531 41.542 42.059 0.024 0.000 0.899 305 L HN 0.468 nan 8.230 nan 0.000 0.433 306 G N -2.907 105.841 108.800 -0.087 0.000 2.777 306 G HA2 -0.080 3.880 3.960 0.000 0.000 0.211 306 G HA3 -0.080 3.880 3.960 0.000 0.000 0.211 306 G C 0.834 175.524 174.900 -0.350 0.000 1.149 306 G CA -0.075 44.916 45.100 -0.180 0.000 0.785 306 G HN 0.489 nan 8.290 nan 0.000 0.536 307 H N -0.174 118.727 119.070 -0.283 0.000 2.528 307 H HA 0.274 4.830 4.556 0.000 0.000 0.256 307 H C -0.192 175.129 175.328 -0.013 0.000 1.204 307 H CA -0.456 55.469 56.048 -0.206 0.000 0.955 307 H CB 0.438 29.959 29.762 -0.402 0.000 1.817 307 H HN 0.254 nan 8.280 nan 0.000 0.579 308 L N 0.000 121.254 121.223 0.052 0.000 2.949 308 L HA 0.000 4.340 4.340 0.000 0.000 0.249 308 L CA 0.000 54.893 54.840 0.088 0.000 0.813 308 L CB 0.000 42.101 42.059 0.070 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502